CID 9546698

1-(11z-octadecenyl)-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C26H55NO6P
SMILES
CCCCCC/C=C\CCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O
InChI
InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h10-11,26,28H,5-9,12-25H2,1-4H3/p+1/b11-10-/t26-/m1/s1
InChIKey
HEEMBWYZIJABCR-ZXAYODBVSA-O
Compound name
2-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-11-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

508.3767 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.38398 232.3
[M+Na]+ 531.36592 235.0
[M-H]- 507.36942 225.7
[M+NH4]+ 526.41052 233.4
[M+K]+ 547.33986 231.0
[M+H-H2O]+ 491.37396 216.4
[M+HCOO]- 553.37490 245.6
[M+CH3COO]- 567.39055 239.6
[M+Na-2H]- 529.35137 215.5
[M]+ 508.37615 228.3
[M]- 508.37725 228.3
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