CID 134812416

Ohoda-ps

Structural Information

Molecular Formula
C36H64NO12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC(/C=C/C=O)O
InChI
InChI=1S/C36H64NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-34(40)46-28-32(29-47-50(44,45)48-30-33(37)36(42)43)49-35(41)26-21-18-15-16-19-23-31(39)24-22-27-38/h9-10,22,24,27,31-33,39H,2-8,11-21,23,25-26,28-30,37H2,1H3,(H,42,43)(H,44,45)/b10-9-,24-22+/t31?,32-,33+/m1/s1
InChIKey
PBMHUGLUIUDOQT-MWYLMXMSSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.4166 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.42388 269.3
[M+Na]+ 756.40582 271.7
[M-H]- 732.40932 269.6
[M+NH4]+ 751.45042 277.6
[M+K]+ 772.37976 271.7
[M+H-H2O]+ 716.41386 259.5
[M+HCOO]- 778.41480 261.9
[M+CH3COO]- 792.43045 278.9
[M+Na-2H]- 754.39127 249.8
[M]+ 733.41605 266.4
[M]- 733.41715 266.4
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.