PubChemLite - Chebi:157628 (C42H81NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,35,37,40-41,44-45H,3-26,28,30-34,36,38-39H2,1-2H3,(H,43,46)/b29-27+,37-35+/t40-,41+/m0/s1

InChIKey

ZCUCZYYSYGKQQV-VQHFJEIZSA-N

Compound name

N-[(2S,3R,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-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]+	648.62892	276.9
[M+Na]+	670.61086	281.9
[M-H]-	646.61436	261.7
[M+NH4]+	665.65546	274.1
[M+K]+	686.58480	284.7
[M+H-H2O]+	630.61890	273.7
[M+HCOO]-	692.61984	273.2
[M+CH3COO]-	706.63549	275.8
[M+Na-2H]-	668.59631	257.6
[M]+	647.62109	271.8
[M]-	647.62219	271.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.62892

276.9

[M+Na]+

670.61086

281.9

[M-H]-

646.61436

261.7

[M+NH4]+

665.65546

274.1

[M+K]+

686.58480

284.7

[M+H-H2O]+

630.61890

273.7

[M+HCOO]-

692.61984

273.2

[M+CH3COO]-

706.63549

275.8

[M+Na-2H]-

668.59631

257.6

[M]+

647.62109

271.8

[M]-

647.62219

271.8

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

Chebi:157628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe