PubChemLite - Candocuronium iodide (C26H46N2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC[N+]4(C)C)C)[N+]5(CCCC5)C

InChI

InChI=1S/C26H46N2/c1-25-14-12-21(28(5)17-6-7-18-28)19-20(25)10-11-22-23(25)13-15-26(2)24(22)9-8-16-27(26,3)4/h10,21-24H,6-9,11-19H2,1-5H3/q+2/t21-,22+,23-,24-,25-,26-/m0/s1

InChIKey

JSIHCKINONIDNP-BEQZQCNLSA-N

Compound name

(4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naphtho[2,1-f]quinolin-1-ium

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]+	387.37338	201.6
[M+Na]+	409.35532	203.8
[M-H]-	385.35882	205.0
[M+NH4]+	404.39992	221.5
[M+K]+	425.32926	186.4
[M+H-H2O]+	369.36336	193.8
[M+HCOO]-	431.36430	203.3
[M+CH3COO]-	445.37995	210.7
[M+Na-2H]-	407.34077	202.7
[M]+	386.36555	187.6
[M]-	386.36665	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.37338

201.6

[M+Na]+

409.35532

203.8

[M-H]-

385.35882

205.0

[M+NH4]+

404.39992

221.5

[M+K]+

425.32926

186.4

[M+H-H2O]+

369.36336

193.8

[M+HCOO]-

431.36430

203.3

[M+CH3COO]-

445.37995

210.7

[M+Na-2H]-

407.34077

202.7

[M]+

386.36555

187.6

[M]-

386.36665

187.6

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

Candocuronium iodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe