PubChemLite - N-hexacosanoylsphingosine 1-phosphate (C44H88NO6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C44H88NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(47)45-42(41-51-52(48,49)50)43(46)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46H,3-36,38,40-41H2,1-2H3,(H,45,47)(H2,48,49,50)/b39-37+/t42-,43+/m0/s1

InChIKey

APJQQWPKXQLDRV-GVOPMEMSSA-N

Compound name

[(E,2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	758.64223	287.4
[M+Na]+	780.62417	287.9
[M-H]-	756.62767	274.1
[M+NH4]+	775.66877	286.3
[M+K]+	796.59811	292.4
[M+H-H2O]+	740.63221	274.6
[M+HCOO]-	802.63315	282.3
[M+CH3COO]-	816.64880	291.7
[M+Na-2H]-	778.60962	263.4
[M]+	757.63440	281.6
[M]-	757.63550	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.64223

287.4

[M+Na]+

780.62417

287.9

[M-H]-

756.62767

274.1

[M+NH4]+

775.66877

286.3

[M+K]+

796.59811

292.4

[M+H-H2O]+

740.63221

274.6

[M+HCOO]-

802.63315

282.3

[M+CH3COO]-

816.64880

291.7

[M+Na-2H]-

778.60962

263.4

[M]+

757.63440

281.6

[M]-

757.63550

281.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-hexacosanoylsphingosine 1-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe