PubChemLite - Dimethyltubocurarine (C39H45N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC

InChI

InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-39-37-27(22-36(44-6)38(39)45-7)15-17-41(2,3)31(37)19-25-10-13-32(42-4)34(20-25)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30-,31+/m0/s1

InChIKey

GMAJRXOYQVZSRJ-IOWSJCHKSA-N

Compound name

(1S,16R)-9,10,21,25-tetramethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene

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]+	638.33504	243.2
[M+Na]+	660.31698	236.5
[M-H]-	636.32048	231.4
[M+NH4]+	655.36158	243.2
[M+K]+	676.29092	234.1
[M+H-H2O]+	620.32502	231.4
[M+HCOO]-	682.32596	229.6
[M+CH3COO]-	696.34161	238.0
[M+Na-2H]-	658.30243	245.5
[M]+	637.32721	244.5
[M]-	637.32831	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.33504

243.2

[M+Na]+

660.31698

236.5

[M-H]-

636.32048

231.4

[M+NH4]+

655.36158

243.2

[M+K]+

676.29092

234.1

[M+H-H2O]+

620.32502

231.4

[M+HCOO]-

682.32596

229.6

[M+CH3COO]-

696.34161

238.0

[M+Na-2H]-

658.30243

245.5

[M]+

637.32721

244.5

[M]-

637.32831

244.5

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

Dimethyltubocurarine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe