CID 86290016

N-hexanoylsphingosine 1-phosphate(2-)

Structural Information

Molecular Formula
C24H48NO6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCC)O
InChI
InChI=1S/C24H48NO6P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(26)22(21-31-32(28,29)30)25-24(27)20-17-6-4-2/h18-19,22-23,26H,3-17,20-21H2,1-2H3,(H,25,27)(H2,28,29,30)/b19-18+/t22-,23+/m0/s1
InChIKey
UHXNGRCUFWVQPN-QFWQFVLDSA-N
Compound name
[(E,2S,3R)-2-(hexanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.32193 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.32921 221.1
[M+Na]+ 500.31115 225.2
[M-H]- 476.31465 215.5
[M+NH4]+ 495.35575 220.5
[M+K]+ 516.28509 221.3
[M+H-H2O]+ 460.31919 210.5
[M+HCOO]- 522.32013 223.9
[M+CH3COO]- 536.33578 236.2
[M+Na-2H]- 498.29660 205.5
[M]+ 477.32138 214.8
[M]- 477.32248 214.8
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.