CID 92136142

N-hexanoylphytosphingosine 1-phosphate(2-)

Structural Information

Molecular Formula
C24H50NO7P
SMILES
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCC)O)O
InChI
InChI=1S/C24H50NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(26)24(28)21(20-32-33(29,30)31)25-23(27)19-16-6-4-2/h21-22,24,26,28H,3-20H2,1-2H3,(H,25,27)(H2,29,30,31)/t21-,22+,24-/m0/s1
InChIKey
UDPBJAJIZZTTJS-ZDXQCDESSA-N
Compound name
[(2S,3S,4R)-2-(hexanoylamino)-3,4-dihydroxyoctadecyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.3325 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.33978 224.2
[M+Na]+ 518.32172 226.6
[M-H]- 494.32522 219.4
[M+NH4]+ 513.36632 223.2
[M+K]+ 534.29566 223.7
[M+H-H2O]+ 478.32976 213.1
[M+HCOO]- 540.33070 222.0
[M+CH3COO]- 554.34635 238.3
[M+Na-2H]- 516.30717 207.6
[M]+ 495.33195 217.3
[M]- 495.33305 217.3
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.