PubChemLite - Chebi:157620 (C42H83NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O

InChI

InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h28,30,39-40,42,44-45,47H,3-27,29,31-38H2,1-2H3,(H,43,46)/b30-28+/t39-,40+,42-/m0/s1

InChIKey

WLPNRZCQBKEKIH-MYDHYNNLSA-N

Compound name

N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracosanamide

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]+	666.63948	278.9
[M+Na]+	688.62142	282.3
[M-H]-	664.62492	264.7
[M+NH4]+	683.66602	275.9
[M+K]+	704.59536	286.1
[M+H-H2O]+	648.62946	275.2
[M+HCOO]-	710.63040	270.3
[M+CH3COO]-	724.64605	277.0
[M+Na-2H]-	686.60687	258.7
[M]+	665.63165	273.1
[M]-	665.63275	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.63948

278.9

[M+Na]+

688.62142

282.3

[M-H]-

664.62492

264.7

[M+NH4]+

683.66602

275.9

[M+K]+

704.59536

286.1

[M+H-H2O]+

648.62946

275.2

[M+HCOO]-

710.63040

270.3

[M+CH3COO]-

724.64605

277.0

[M+Na-2H]-

686.60687

258.7

[M]+

665.63165

273.1

[M]-

665.63275

273.1

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

Chebi:157620

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe