PubChemLite - Chembl1183514 (C31H33N2O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C[N+]2=C3C4=C(C=C2)N(C=CC4=CC(=C3OC)OC)CC5=CC(=C(C(=C5)OC)OC)OC)O

InChI

InChI=1S/C31H32N2O7/c1-35-24-8-7-19(13-23(24)34)17-33-12-10-22-28-21(16-27(38-4)31(40-6)29(28)33)9-11-32(22)18-20-14-25(36-2)30(39-5)26(15-20)37-3/h7-16H,17-18H2,1-6H3/p+1

InChIKey

BIAXONQYAGBSEC-UHFFFAOYSA-O

Compound name

5-[[11,12-dimethoxy-6-[(3,4,5-trimethoxyphenyl)methyl]-6-aza-2-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),7,9,11-hexaen-2-yl]methyl]-2-methoxyphenol

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]+	546.23604	244.9
[M+Na]+	568.21798	251.5
[M-H]-	544.22148	252.1
[M+NH4]+	563.26258	247.8
[M+K]+	584.19192	242.5
[M+H-H2O]+	528.22602	232.7
[M+HCOO]-	590.22696	257.4
[M+CH3COO]-	604.24261	248.0
[M+Na-2H]-	566.20343	246.6
[M]+	545.22821	255.1
[M]-	545.22931	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.23604

244.9

[M+Na]+

568.21798

251.5

[M-H]-

544.22148

252.1

[M+NH4]+

563.26258

247.8

[M+K]+

584.19192

242.5

[M+H-H2O]+

528.22602

232.7

[M+HCOO]-

590.22696

257.4

[M+CH3COO]-

604.24261

248.0

[M+Na-2H]-

566.20343

246.6

[M]+

545.22821

255.1

[M]-

545.22931

255.1

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

Chembl1183514

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe