PubChemLite - Ceramide ap (C36H73NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O

InChI

InChI=1S/C36H73NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-35,38-41H,3-31H2,1-2H3,(H,37,42)/t32-,33+,34?,35-/m0/s1

InChIKey

BBAFBDLICMHBNU-MFZOPHKMSA-N

Compound name

2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanamide

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]+	600.55618	262.2
[M+Na]+	622.53812	264.8
[M-H]-	598.54162	251.0
[M+NH4]+	617.58272	258.9
[M+K]+	638.51206	267.2
[M+H-H2O]+	582.54616	258.5
[M+HCOO]-	644.54710	250.9
[M+CH3COO]-	658.56275	262.1
[M+Na-2H]-	620.52357	243.4
[M]+	599.54835	255.5
[M]-	599.54945	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.55618

262.2

[M+Na]+

622.53812

264.8

[M-H]-

598.54162

251.0

[M+NH4]+

617.58272

258.9

[M+K]+

638.51206

267.2

[M+H-H2O]+

582.54616

258.5

[M+HCOO]-

644.54710

250.9

[M+CH3COO]-

658.56275

262.1

[M+Na-2H]-

620.52357

243.4

[M]+

599.54835

255.5

[M]-

599.54945

255.5

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

Ceramide ap

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe