PubChemLite - Dtxsid90889245 (C44H82N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OCC(C)(C)C=NCC1(CC(CC(C1)(C)C)N=CC(C)(C)COC(=O)CCCCCCCCCCC)C

InChI

InChI=1S/C44H82N2O4/c1-10-12-14-16-18-20-22-24-26-28-39(47)49-36-42(5,6)33-45-35-44(9)31-38(30-41(3,4)32-44)46-34-43(7,8)37-50-40(48)29-27-25-23-21-19-17-15-13-11-2/h33-34,38H,10-32,35-37H2,1-9H3

InChIKey

PLCJQVXNAMXZGB-UHFFFAOYSA-N

Compound name

[3-[[5-[(3-dodecanoyloxy-2,2-dimethylpropylidene)amino]-1,3,3-trimethylcyclohexyl]methylimino]-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]+	703.63472	280.3
[M+Na]+	725.61666	290.7
[M-H]-	701.62016	277.1
[M+NH4]+	720.66126	290.0
[M+K]+	741.59060	293.3
[M+H-H2O]+	685.62470	278.0
[M+HCOO]-	747.62564	290.9
[M+CH3COO]-	761.64129	294.7
[M+Na-2H]-	723.60211	265.0
[M]+	702.62689	281.1
[M]-	702.62799	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.63472

280.3

[M+Na]+

725.61666

290.7

[M-H]-

701.62016

277.1

[M+NH4]+

720.66126

290.0

[M+K]+

741.59060

293.3

[M+H-H2O]+

685.62470

278.0

[M+HCOO]-

747.62564

290.9

[M+CH3COO]-

761.64129

294.7

[M+Na-2H]-

723.60211

265.0

[M]+

702.62689

281.1

[M]-

702.62799

281.1

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

Dtxsid90889245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe