CID 52931204

N-(13z-docosenoyl)-sphing-4-enine-1-phosphocholine

Structural Information

Molecular Formula
C45H90N2O6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,36,38,43-44,48H,6-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b21-20-,38-36+/t43-,44+/m0/s1
InChIKey
VBFKEZGCUWHGSK-ADSSWVSQSA-O
Compound name
2-[[(E,2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

785.6536 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.660876 294.9
[M+Na]+ 808.642818 297.0
[M-H]- 784.646324 287.9
[M+NH4]+ 803.687423 298.3
[M+K]+ 824.616758 300.2
[M+H-H2O]+ 768.650860 277.1
[M+HCOO]- 830.651801 295.5
[M+CH3COO]- 844.667451 295.1
[M+Na-2H]- 806.628266 272.1
[M]+ 785.65305142 288.7
[M]- 785.65414858 288.7
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.