CID 12051354

1-octadecyl lysophosphatidic acid

Structural Information

Molecular Formula
C21H45O6P
SMILES
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)O
InChI
InChI=1S/C21H45O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h21-22H,2-20H2,1H3,(H2,23,24,25)
InChIKey
HUUYDUFSUADEJQ-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-octadecoxypropyl) dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

26
Patents

424.29538 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30266 208.9
[M+Na]+ 447.28460 210.4
[M-H]- 423.28810 197.7
[M+NH4]+ 442.32920 205.6
[M+K]+ 463.25854 206.1
[M+H-H2O]+ 407.29264 198.6
[M+HCOO]- 469.29358 218.1
[M+CH3COO]- 483.30923 223.6
[M+Na-2H]- 445.27005 193.0
[M]+ 424.29483 205.4
[M]- 424.29593 205.4
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