PubChemLite - Schembl5659039 (C40H47N3O6)

Structural Information

Molecular Formula

SMILES

CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)NC4=CC(=C(C=C4)C(C5=CC=CC=[N+]5[O-])O)OC)CC(C)C

InChI

InChI=1S/C40H47N3O6/c1-5-6-21-48-22-23-49-34-14-10-29(11-15-34)30-12-17-36-32(24-30)25-31(18-20-42(36)27-28(2)3)40(45)41-33-13-16-35(38(26-33)47-4)39(44)37-9-7-8-19-43(37)46/h7-17,19,24-26,28,39,44H,5-6,18,20-23,27H2,1-4H3,(H,41,45)

InChIKey

NTSBSJYMWSWWEI-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]-3-methoxyphenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide

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]+	666.35378	271.7
[M+Na]+	688.33572	269.2
[M-H]-	664.33922	278.9
[M+NH4]+	683.38032	266.5
[M+K]+	704.30966	265.7
[M+H-H2O]+	648.34376	261.7
[M+HCOO]-	710.34470	280.6
[M+CH3COO]-	724.36035	263.6
[M+Na-2H]-	686.32117	267.5
[M]+	665.34595	270.1
[M]-	665.34705	270.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.35378

271.7

[M+Na]+

688.33572

269.2

[M-H]-

664.33922

278.9

[M+NH4]+

683.38032

266.5

[M+K]+

704.30966

265.7

[M+H-H2O]+

648.34376

261.7

[M+HCOO]-

710.34470

280.6

[M+CH3COO]-

724.36035

263.6

[M+Na-2H]-

686.32117

267.5

[M]+

665.34595

270.1

[M]-

665.34705

270.1

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

Schembl5659039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe