PubChemLite - Schembl5657917 (C42H43N3O5)

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)CC6=CC=CC=C6

InChI

InChI=1S/C42H43N3O5/c1-2-3-25-49-26-27-50-38-19-14-32(15-20-38)34-16-21-39-36(28-34)29-35(22-24-44(39)30-31-9-5-4-6-10-31)42(47)43-37-17-12-33(13-18-37)41(46)40-11-7-8-23-45(40)48/h4-21,23,28-29,41,46H,2-3,22,24-27,30H2,1H3,(H,43,47)/t41-/m0/s1

InChIKey

XKXOYIIVFVQEFJ-RWYGWLOXSA-N

Compound name

1-benzyl-7-[4-(2-butoxyethoxy)phenyl]-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]+	670.32753	273.1
[M+Na]+	692.30947	270.4
[M-H]-	668.31297	282.3
[M+NH4]+	687.35407	266.8
[M+K]+	708.28341	264.6
[M+H-H2O]+	652.31751	261.8
[M+HCOO]-	714.31845	282.6
[M+CH3COO]-	728.33410	261.4
[M+Na-2H]-	690.29492	271.0
[M]+	669.31970	268.0
[M]-	669.32080	268.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.32753

273.1

[M+Na]+

692.30947

270.4

[M-H]-

668.31297

282.3

[M+NH4]+

687.35407

266.8

[M+K]+

708.28341

264.6

[M+H-H2O]+

652.31751

261.8

[M+HCOO]-

714.31845

282.6

[M+CH3COO]-

728.33410

261.4

[M+Na-2H]-

690.29492

271.0

[M]+

669.31970

268.0

[M]-

669.32080

268.0

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

Schembl5657917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe