PubChemLite - Cer(d18:0/26:1(17z)) (C44H87NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,42-43,46-47H,3-16,19-41H2,1-2H3,(H,45,48)/b18-17-/t42-,43+/m0/s1

InChIKey

CTSPXOBSUIWAAB-SNMLQRCYSA-N

Compound name

(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide

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]+	678.67588	285.9
[M+Na]+	700.65782	289.9
[M-H]-	676.66132	269.1
[M+NH4]+	695.70242	282.8
[M+K]+	716.63176	294.0
[M+H-H2O]+	660.66586	282.4
[M+HCOO]-	722.66680	280.6
[M+CH3COO]-	736.68245	282.4
[M+Na-2H]-	698.64327	265.2
[M]+	677.66805	281.0
[M]-	677.66915	281.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.67588

285.9

[M+Na]+

700.65782

289.9

[M-H]-

676.66132

269.1

[M+NH4]+

695.70242

282.8

[M+K]+

716.63176

294.0

[M+H-H2O]+

660.66586

282.4

[M+HCOO]-

722.66680

280.6

[M+CH3COO]-

736.68245

282.4

[M+Na-2H]-

698.64327

265.2

[M]+

677.66805

281.0

[M]-

677.66915

281.0

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

Cer(d18:0/26:1(17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe