PubChemLite - Schembl5655731 (C40H47N3O5)

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-])C)O)CC(C)C

InChI

InChI=1S/C40H47N3O5/c1-5-6-22-47-23-24-48-36-17-12-30(13-18-36)32-14-19-37-34(25-32)26-33(20-21-42(37)27-28(2)3)40(45)41-35-15-10-31(11-16-35)39(44)38-9-7-8-29(4)43(38)46/h7-19,25-26,28,39,44H,5-6,20-24,27H2,1-4H3,(H,41,45)

InChIKey

PNHIQGVBWRRBBP-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy-(6-methyl-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]+	650.35884	269.4
[M+Na]+	672.34078	267.4
[M-H]-	648.34428	276.6
[M+NH4]+	667.38538	265.0
[M+K]+	688.31472	262.8
[M+H-H2O]+	632.34882	259.7
[M+HCOO]-	694.34976	278.2
[M+CH3COO]-	708.36541	261.7
[M+Na-2H]-	670.32623	264.9
[M]+	649.35101	266.7
[M]-	649.35211	266.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.35884

269.4

[M+Na]+

672.34078

267.4

[M-H]-

648.34428

276.6

[M+NH4]+

667.38538

265.0

[M+K]+

688.31472

262.8

[M+H-H2O]+

632.34882

259.7

[M+HCOO]-

694.34976

278.2

[M+CH3COO]-

708.36541

261.7

[M+Na-2H]-

670.32623

264.9

[M]+

649.35101

266.7

[M]-

649.35211

266.7

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

Schembl5655731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe