CID 129626808

2-(prostaglandin e2)-lpc

Structural Information

Molecular Formula
C28H51NO10P
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCC[N+](C)(C)C)O)O
InChI
InChI=1S/C28H50NO10P/c1-5-6-9-12-22(31)15-16-25-24(26(32)19-27(25)33)13-10-7-8-11-14-28(34)39-23(20-30)21-38-40(35,36)37-18-17-29(2,3)4/h7,10,15-16,22-25,27,30-31,33H,5-6,8-9,11-14,17-21H2,1-4H3/p+1/b10-7-,16-15+/t22-,23+,24+,25+,27+/m0/s1
InChIKey
QFBMVHPGUOVSGP-QJRTVADPSA-O
Compound name
2-[hydroxy-[(2R)-3-hydroxy-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

592.3251 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33238 234.5
[M+Na]+ 615.31432 238.3
[M-H]- 591.31782 236.5
[M+NH4]+ 610.35892 239.2
[M+K]+ 631.28826 232.5
[M+H-H2O]+ 575.32236 219.1
[M+HCOO]- 637.32330 245.8
[M+CH3COO]- 651.33895 246.2
[M+Na-2H]- 613.29977 217.3
[M]+ 592.32455 229.5
[M]- 592.32565 229.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.