CID 5313798

1,2-dihexanoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C20H41NO8P
SMILES
CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
InChI
InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1
InChIKey
DVZARZBAWHITHR-GOSISDBHSA-O
Compound name
2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

234
References

521
Patents

454.257 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.26428 212.8
[M+Na]+ 477.24622 218.3
[M-H]- 453.24972 214.1
[M+NH4]+ 472.29082 221.4
[M+K]+ 493.22016 212.3
[M+H-H2O]+ 437.25426 200.5
[M+HCOO]- 499.25520 226.2
[M+CH3COO]- 513.27085 228.0
[M+Na-2H]- 475.23167 200.8
[M]+ 454.25645 211.3
[M]- 454.25755 211.3
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