PubChemLite - Dtxsid50893540 (C40H76N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OCC(C)(C)C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC

InChI

InChI=1S/C40H76N2O4/c1-7-9-11-13-15-17-19-21-25-29-37(43)45-35-39(3,4)33-41-31-27-23-24-28-32-42-34-40(5,6)36-46-38(44)30-26-22-20-18-16-14-12-10-8-2/h33-34H,7-32,35-36H2,1-6H3

InChIKey

VSXDJUKBLDLTTB-UHFFFAOYSA-N

Compound name

[3-[6-[(3-dodecanoyloxy-2,2-dimethylpropylidene)amino]hexylimino]-2,2-dimethylpropyl] dodecanoate

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]+	649.58778	273.8
[M+Na]+	671.56972	283.3
[M-H]-	647.57322	268.4
[M+NH4]+	666.61432	281.9
[M+K]+	687.54366	285.8
[M+H-H2O]+	631.57776	270.8
[M+HCOO]-	693.57870	280.9
[M+CH3COO]-	707.59435	285.3
[M+Na-2H]-	669.55517	258.4
[M]+	648.57995	274.7
[M]-	648.58105	274.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.58778

273.8

[M+Na]+

671.56972

283.3

[M-H]-

647.57322

268.4

[M+NH4]+

666.61432

281.9

[M+K]+

687.54366

285.8

[M+H-H2O]+

631.57776

270.8

[M+HCOO]-

693.57870

280.9

[M+CH3COO]-

707.59435

285.3

[M+Na-2H]-

669.55517

258.4

[M]+

648.57995

274.7

[M]-

648.58105

274.7

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

Dtxsid50893540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe