PubChemLite - Decamethoxine (C38H74N2O4)

Structural Information

Molecular Formula

SMILES

CC1CCC(C(C1)OC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)OC2CC(CCC2C(C)C)C)C(C)C

InChI

InChI=1S/C38H74N2O4/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4/h29-36H,11-28H2,1-10H3/q+2

InChIKey

ZADGGFKUEYIBJC-UHFFFAOYSA-N

Compound name

10-[dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium

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]+	623.57218	271.8
[M+Na]+	645.55412	281.5
[M-H]-	621.55762	273.2
[M+NH4]+	640.59872	281.5
[M+K]+	661.52806	277.9
[M+H-H2O]+	605.56216	263.5
[M+HCOO]-	667.56310	291.5
[M+CH3COO]-	681.57875	268.0
[M+Na-2H]-	643.53957	258.3
[M]+	622.56435	269.7
[M]-	622.56545	269.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.57218

271.8

[M+Na]+

645.55412

281.5

[M-H]-

621.55762

273.2

[M+NH4]+

640.59872

281.5

[M+K]+

661.52806

277.9

[M+H-H2O]+

605.56216

263.5

[M+HCOO]-

667.56310

291.5

[M+CH3COO]-

681.57875

268.0

[M+Na-2H]-

643.53957

258.3

[M]+

622.56435

269.7

[M]-

622.56545

269.7

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

Decamethoxine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe