CID 9547169

1,2-dimyristoyl-sn-glycero-3-phosphatidic acid

Structural Information

Molecular Formula
C31H61O8P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1
InChIKey
OZSITQMWYBNPMW-GDLZYMKVSA-N
Compound name
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

63
References

25951
Patents

592.4104 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.417676 247.7
[M+Na]+ 615.399618 249.5
[M-H]- 591.403124 238.9
[M+NH4]+ 610.444223 251.6
[M+K]+ 631.373558 249.2
[M+H-H2O]+ 575.407660 238.8
[M+HCOO]- 637.408601 251.3
[M+CH3COO]- 651.424251 256.8
[M+Na-2H]- 613.385066 229.3
[M]+ 592.40985142 245.8
[M]- 592.41094858 245.8
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

patents stripe