PubChemLite - N-(2-hydroxytetracosanoyl)-sphinganine (C42H85NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O)O

InChI

InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-41,44-46H,3-38H2,1-2H3,(H,43,47)/t39-,40+,41?/m0/s1

InChIKey

DGORBCXEWSENPF-MOKHYRRWSA-N

Compound name

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide

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]+	668.65518	282.3
[M+Na]+	690.63712	284.8
[M+NH4]+	685.68172	282.4
[M+K]+	706.61106	284.3
[M-H]-	666.64062	268.6
[M+Na-2H]-	688.62257	279.6
[M]+	667.64735	278.8
[M]-	667.64845	278.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.65518

282.3

[M+Na]+

690.63712

284.8

[M+NH4]+

685.68172

282.4

[M+K]+

706.61106

284.3

[M-H]-

666.64062

268.6

[M+Na-2H]-

688.62257

279.6

[M]+

667.64735

278.8

[M]-

667.64845

278.8

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

N-(2-hydroxytetracosanoyl)-sphinganine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe