PubChemLite - Schembl5658994 (C38H43N3O5)

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@@H](C5=CC=CC=[N+]5[O-])O)CCC

InChI

InChI=1S/C38H43N3O5/c1-3-5-23-45-24-25-46-34-16-11-28(12-17-34)30-13-18-35-32(26-30)27-31(19-22-40(35)20-4-2)38(43)39-33-14-9-29(10-15-33)37(42)36-8-6-7-21-41(36)44/h6-18,21,26-27,37,42H,3-5,19-20,22-25H2,1-2H3,(H,39,43)/t37-/m0/s1

InChIKey

UUIVHWLUGFYMBS-QNGWXLTQSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-1-propyl-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]+	622.32753	262.1
[M+Na]+	644.30947	260.5
[M-H]-	620.31297	269.2
[M+NH4]+	639.35407	258.6
[M+K]+	660.28341	255.1
[M+H-H2O]+	604.31751	252.2
[M+HCOO]-	666.31845	272.5
[M+CH3COO]-	680.33410	254.7
[M+Na-2H]-	642.29492	259.9
[M]+	621.31970	258.9
[M]-	621.32080	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.32753

262.1

[M+Na]+

644.30947

260.5

[M-H]-

620.31297

269.2

[M+NH4]+

639.35407

258.6

[M+K]+

660.28341

255.1

[M+H-H2O]+

604.31751

252.2

[M+HCOO]-

666.31845

272.5

[M+CH3COO]-

680.33410

254.7

[M+Na-2H]-

642.29492

259.9

[M]+

621.31970

258.9

[M]-

621.32080

258.9

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

Schembl5658994

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe