PubChemLite - Schembl5657112 (C39H44ClN3O5)

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)Cl)CC(C)C

InChI

InChI=1S/C39H44ClN3O5/c1-4-5-20-47-21-22-48-33-13-9-28(10-14-33)29-11-16-36-31(23-29)24-30(17-19-42(36)26-27(2)3)39(45)41-32-12-15-34(35(40)25-32)38(44)37-8-6-7-18-43(37)46/h6-16,18,23-25,27,38,44H,4-5,17,19-22,26H2,1-3H3,(H,41,45)

InChIKey

MOQDGVHASGACHE-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[3-chloro-4-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-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]+	670.30422	269.7
[M+Na]+	692.28616	269.4
[M-H]-	668.28966	276.6
[M+NH4]+	687.33076	265.6
[M+K]+	708.26010	264.2
[M+H-H2O]+	652.29420	260.1
[M+HCOO]-	714.29514	275.0
[M+CH3COO]-	728.31079	261.9
[M+Na-2H]-	690.27161	265.5
[M]+	669.29639	269.4
[M]-	669.29749	269.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.30422

269.7

[M+Na]+

692.28616

269.4

[M-H]-

668.28966

276.6

[M+NH4]+

687.33076

265.6

[M+K]+

708.26010

264.2

[M+H-H2O]+

652.29420

260.1

[M+HCOO]-

714.29514

275.0

[M+CH3COO]-

728.31079

261.9

[M+Na-2H]-

690.27161

265.5

[M]+

669.29639

269.4

[M]-

669.29749

269.4

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

Schembl5657112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe