CID 53477643

1-(18-mercaptooctadecanoyl)glycerol 3-phosphate

Structural Information

Molecular Formula
C21H43O7PS
SMILES
C(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O)CCCCCCCCS
InChI
InChI=1S/C21H43O7PS/c22-20(19-28-29(24,25)26)18-27-21(23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-30/h20,22,30H,1-19H2,(H2,24,25,26)/t20-/m1/s1
InChIKey
BHYDDPWHIAPIOG-HXUWFJFHSA-N
Compound name
[(2R)-2-hydroxy-3-phosphonooxypropyl] 18-sulfanyloctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.2467 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.25398 221.6
[M+Na]+ 493.23592 221.5
[M-H]- 469.23942 209.6
[M+NH4]+ 488.28052 219.7
[M+K]+ 509.20986 218.4
[M+H-H2O]+ 453.24396 211.5
[M+HCOO]- 515.24490 227.5
[M+CH3COO]- 529.26055 228.2
[M+Na-2H]- 491.22137 204.2
[M]+ 470.24615 219.3
[M]- 470.24725 219.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.