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
1
Annotation Hits

0
References

26
Patents

785.6536 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.66088 297.3
[M+Na]+ 808.64282 298.2
[M+NH4]+ 803.68742 266.8
[M+K]+ 824.61676 302.4
[M-H]- 784.64632 251.7
[M+Na-2H]- 806.62827 283.0
[M]+ 785.65305 296.3
[M]- 785.65415 296.3
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

No patent data available for this compound.