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	281.8
[M+Na]+	690.63712	284.5
[M-H]-	666.64062	266.7
[M+NH4]+	685.68172	278.4
[M+K]+	706.61106	288.7
[M+H-H2O]+	650.64516	278.0
[M+HCOO]-	712.64610	272.3
[M+CH3COO]-	726.66175	278.1
[M+Na-2H]-	688.62257	260.9
[M]+	667.64735	276.1
[M]-	667.64845	276.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.65518

281.8

[M+Na]+

690.63712

284.5

[M-H]-

666.64062

266.7

[M+NH4]+

685.68172

278.4

[M+K]+

706.61106

288.7

[M+H-H2O]+

650.64516

278.0

[M+HCOO]-

712.64610

272.3

[M+CH3COO]-

726.66175

278.1

[M+Na-2H]-

688.62257

260.9

[M]+

667.64735

276.1

[M]-

667.64845

276.1

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