CID 5313258

1-hexadecanoyl-2-propionyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C27H55NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
InChI
InChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)33-23-25(36-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/p+1/t25-/m1/s1
InChIKey
NYXYISVRSYAJDW-RUZDIDTESA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

552.3665 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.37378 238.4
[M+Na]+ 575.35572 242.4
[M-H]- 551.35922 237.0
[M+NH4]+ 570.40032 246.7
[M+K]+ 591.32966 239.3
[M+H-H2O]+ 535.36376 225.1
[M+HCOO]- 597.36470 248.8
[M+CH3COO]- 611.38035 248.0
[M+Na-2H]- 573.34117 223.0
[M]+ 552.36595 236.5
[M]- 552.36705 236.5
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

patents stripe