PubChemLite - Cer(d18:2/23:0) (C41H79NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O

InChI

InChI=1S/C41H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h8,10,34,36,39-40,43-44H,3-7,9,11-33,35,37-38H2,1-2H3,(H,42,45)/b10-8-,36-34+/t39-,40+/m0/s1

InChIKey

ZMECGTOWDUDJOX-YOFLLLADSA-N

Compound name

N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]tricosanamide

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]+	634.61328	273.7
[M+Na]+	656.59522	278.8
[M-H]-	632.59872	258.9
[M+NH4]+	651.63982	270.9
[M+K]+	672.56916	281.2
[M+H-H2O]+	616.60326	270.5
[M+HCOO]-	678.60420	270.4
[M+CH3COO]-	692.61985	273.0
[M+Na-2H]-	654.58067	254.8
[M]+	633.60545	268.7
[M]-	633.60655	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.61328

273.7

[M+Na]+

656.59522

278.8

[M-H]-

632.59872

258.9

[M+NH4]+

651.63982

270.9

[M+K]+

672.56916

281.2

[M+H-H2O]+

616.60326

270.5

[M+HCOO]-

678.60420

270.4

[M+CH3COO]-

692.61985

273.0

[M+Na-2H]-

654.58067

254.8

[M]+

633.60545

268.7

[M]-

633.60655

268.7

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

Cer(d18:2/23:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe