CID 52925795

1-heneicosanoyl-2-(9z-octadecenoyl)-glycero-3-phosphoserine

Structural Information

Molecular Formula
C45H86NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C45H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h18,22,41-42H,3-17,19-21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/b22-18-/t41-,42+/m1/s1
InChIKey
KWUAOTHQIJHRTP-DGWJSABMSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-henicosanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.59894 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.60622 296.0
[M+Na]+ 854.58816 297.4
[M-H]- 830.59166 289.3
[M+NH4]+ 849.63276 303.0
[M+K]+ 870.56210 301.6
[M+H-H2O]+ 814.59620 285.7
[M+HCOO]- 876.59714 287.9
[M+CH3COO]- 890.61279 301.7
[M+Na-2H]- 852.57361 273.1
[M]+ 831.59839 293.9
[M]- 831.59949 293.9
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.