CID 91825580

N-oleoylsphingosine 1-phosphate(2-)

Structural Information

Molecular Formula
C36H70NO6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b18-17-,31-29+/t34-,35+/m0/s1
InChIKey
HOOJDMQIUTXSPU-RHPAUOISSA-N
Compound name
[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.4941 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.50138 259.5
[M+Na]+ 666.48332 262.1
[M-H]- 642.48682 250.1
[M+NH4]+ 661.52792 258.8
[M+K]+ 682.45726 262.7
[M+H-H2O]+ 626.49136 247.6
[M+HCOO]- 688.49230 258.4
[M+CH3COO]- 702.50795 268.8
[M+Na-2H]- 664.46877 239.2
[M]+ 643.49355 253.0
[M]- 643.49465 253.0
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.