PubChemLite - Cer(t18:0/19:0) (C37H75NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(41)38-34(33-39)37(42)35(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-35,37,39-40,42H,3-33H2,1-2H3,(H,38,41)/t34-,35+,37-/m0/s1

InChIKey

YNKILPVOSKSJGB-NIOPZXMRSA-N

Compound name

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

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]+	598.57688	265.6
[M+Na]+	620.55882	269.2
[M-H]-	596.56232	252.4
[M+NH4]+	615.60342	262.3
[M+K]+	636.53276	271.4
[M+H-H2O]+	580.56686	262.3
[M+HCOO]-	642.56780	258.0
[M+CH3COO]-	656.58345	264.6
[M+Na-2H]-	618.54427	246.8
[M]+	597.56905	260.0
[M]-	597.57015	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.57688

265.6

[M+Na]+

620.55882

269.2

[M-H]-

596.56232

252.4

[M+NH4]+

615.60342

262.3

[M+K]+

636.53276

271.4

[M+H-H2O]+

580.56686

262.3

[M+HCOO]-

642.56780

258.0

[M+CH3COO]-

656.58345

264.6

[M+Na-2H]-

618.54427

246.8

[M]+

597.56905

260.0

[M]-

597.57015

260.0

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

Cer(t18:0/19:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe