CID 5313285

1-(9z-hexadecenoyl)-2-acetyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C26H51NO8P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C
InChI
InChI=1S/C26H50NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h11-12,25H,6-10,13-23H2,1-5H3/p+1/b12-11-/t25-/m1/s1
InChIKey
QALLXIUHRUVULB-OKFWSBNLSA-O
Compound name
2-[[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

536.3352 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.34248 232.6
[M+Na]+ 559.32442 237.5
[M-H]- 535.32792 232.4
[M+NH4]+ 554.36902 241.3
[M+K]+ 575.29836 233.5
[M+H-H2O]+ 519.33246 219.5
[M+HCOO]- 581.33340 244.2
[M+CH3COO]- 595.34905 243.6
[M+Na-2H]- 557.30987 218.3
[M]+ 536.33465 230.6
[M]- 536.33575 230.6
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.