PubChemLite - Curarine (C38H44N2O6)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC)C

InChI

InChI=1S/C38H42N2O6/c1-39(2)15-13-25-20-33(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-6)37(38)42)14-16-40(3,4)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30-/m0/s1

InChIKey

PXXYOLIWFSWZNP-KYJUHHDHSA-P

Compound name

(1S,16S)-10,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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-9,21-diol

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]+	625.32723	235.3
[M+Na]+	647.30917	229.4
[M-H]-	623.31267	222.5
[M+NH4]+	642.35377	236.6
[M+K]+	663.28311	221.7
[M+H-H2O]+	607.31721	225.3
[M+HCOO]-	669.31815	219.6
[M+CH3COO]-	683.33380	230.0
[M+Na-2H]-	645.29462	240.8
[M]+	624.31940	233.8
[M]-	624.32050	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.32723

235.3

[M+Na]+

647.30917

229.4

[M-H]-

623.31267

222.5

[M+NH4]+

642.35377

236.6

[M+K]+

663.28311

221.7

[M+H-H2O]+

607.31721

225.3

[M+HCOO]-

669.31815

219.6

[M+CH3COO]-

683.33380

230.0

[M+Na-2H]-

645.29462

240.8

[M]+

624.31940

233.8

[M]-

624.32050

233.8

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

Curarine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe