PubChemLite - Schembl5657295 (C39H43N3O5)

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)CC6CC6

InChI

InChI=1S/C39H43N3O5/c1-2-3-22-46-23-24-47-35-16-11-29(12-17-35)31-13-18-36-33(25-31)26-32(19-21-41(36)27-28-7-8-28)39(44)40-34-14-9-30(10-15-34)38(43)37-6-4-5-20-42(37)45/h4-6,9-18,20,25-26,28,38,43H,2-3,7-8,19,21-24,27H2,1H3,(H,40,44)/t38-/m0/s1

InChIKey

KYOMGCLCAKMRPG-LHEWISCISA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(cyclopropylmethyl)-N-[4-[(S)-hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-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]+	634.32753	247.9
[M+Na]+	656.30947	247.2
[M-H]-	632.31297	257.2
[M+NH4]+	651.35407	240.3
[M+K]+	672.28341	241.6
[M+H-H2O]+	616.31751	239.7
[M+HCOO]-	678.31845	259.3
[M+CH3COO]-	692.33410	255.9
[M+Na-2H]-	654.29492	246.6
[M]+	633.31970	245.8
[M]-	633.32080	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.32753

247.9

[M+Na]+

656.30947

247.2

[M-H]-

632.31297

257.2

[M+NH4]+

651.35407

240.3

[M+K]+

672.28341

241.6

[M+H-H2O]+

616.31751

239.7

[M+HCOO]-

678.31845

259.3

[M+CH3COO]-

692.33410

255.9

[M+Na-2H]-

654.29492

246.6

[M]+

633.31970

245.8

[M]-

633.32080

245.8

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

Schembl5657295

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe