CID 9547166

1,2-didecanoyl-3-phosphatidic acid

Structural Information

Molecular Formula
C23H45O8P
SMILES
CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC
InChI
InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/t21-/m1/s1
InChIKey
PHQFPHNJHDEXLJ-OAQYLSRUSA-N
Compound name
[(2R)-2-decanoyloxy-3-phosphonooxypropyl] decanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

16
Patents

480.28522 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.29250 219.1
[M+Na]+ 503.27444 222.5
[M-H]- 479.27794 213.5
[M+NH4]+ 498.31904 223.4
[M+K]+ 519.24838 218.9
[M+H-H2O]+ 463.28248 211.3
[M+HCOO]- 525.28342 226.1
[M+CH3COO]- 539.29907 234.3
[M+Na-2H]- 501.25989 204.4
[M]+ 480.28467 217.3
[M]- 480.28577 217.3
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

patents stripe