CID 5313975

1-(9z-tetradecenoyl)-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C22H45NO7P
SMILES
CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O
InChI
InChI=1S/C22H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h8-9,21,24H,5-7,10-20H2,1-4H3/p+1/b9-8-/t21-/m1/s1
InChIKey
JXGLGTFMAQOJBB-HEDKFQSOSA-O
Compound name
2-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

466.29337 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.30065 216.6
[M+Na]+ 489.28259 220.7
[M-H]- 465.28609 214.6
[M+NH4]+ 484.32719 220.6
[M+K]+ 505.25653 215.1
[M+H-H2O]+ 449.29063 202.1
[M+HCOO]- 511.29157 230.0
[M+CH3COO]- 525.30722 228.8
[M+Na-2H]- 487.26804 202.6
[M]+ 466.29282 213.2
[M]- 466.29392 213.2
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