[1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] acetate
PubChem CID
164211445
Structure
Molecular Formula
Synonyms
PE O-21:0_2:0
Molecular Weight
551.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C28H58NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29/h28H,3-26,29H2,1-2H3,(H,31,32)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
BQQVMXNFZLFUQD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C28H58NO7P
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
551.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
30
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
551.39509019 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
551.39509019 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
117 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
551
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
552.40237
Ionization Mode
positive
Retention Time
7.86
Top 5 Peaks
411.3833 100
552.4023 1
43.01784 1
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
552.40237
Ionization Mode
positive
Retention Time
7.86
Top 5 Peaks
117.0548 100
436.3553 50.05
411.3833 20.02
338.3784 20.02
552.4023 10.01
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- PubChem
CONTENTS