PubChemLite - Ceramide pc-108 (C43H86N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)N(CCO)CC(CN(CCO)C(=O)CCCCCCCCCCCCCCCCC)O

InChI

InChI=1S/C43H86N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(49)44(35-37-46)39-41(48)40-45(36-38-47)43(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41,46-48H,3-40H2,1-2H3

InChIKey

OHYYUFUZVNFGRN-UHFFFAOYSA-N

Compound name

N-(2-hydroxyethyl)-N-[2-hydroxy-3-[2-hydroxyethyl(octadecanoyl)amino]propyl]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]+	711.66098	292.4
[M+Na]+	733.64292	298.6
[M-H]-	709.64642	283.0
[M+NH4]+	728.68752	295.4
[M+K]+	749.61686	302.2
[M+H-H2O]+	693.65096	290.7
[M+HCOO]-	755.65190	282.4
[M+CH3COO]-	769.66755	291.5
[M+Na-2H]-	731.62837	273.0
[M]+	710.65315	287.3
[M]-	710.65425	287.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.66098

292.4

[M+Na]+

733.64292

298.6

[M-H]-

709.64642

283.0

[M+NH4]+

728.68752

295.4

[M+K]+

749.61686

302.2

[M+H-H2O]+

693.65096

290.7

[M+HCOO]-

755.65190

282.4

[M+CH3COO]-

769.66755

291.5

[M+Na-2H]-

731.62837

273.0

[M]+

710.65315

287.3

[M]-

710.65425

287.3

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

Ceramide pc-108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe