PubChemLite - Schembl5656733 (C39H45N3O5)

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)CC(C)C

InChI

InChI=1S/C39H45N3O5/c1-4-5-22-46-23-24-47-35-16-11-29(12-17-35)31-13-18-36-33(25-31)26-32(19-21-41(36)27-28(2)3)39(44)40-34-14-9-30(10-15-34)38(43)37-8-6-7-20-42(37)45/h6-18,20,25-26,28,38,43H,4-5,19,21-24,27H2,1-3H3,(H,40,44)/t38-/m0/s1

InChIKey

UKCUEKUDEPPOKR-LHEWISCISA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-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]+	636.34322	264.4
[M+Na]+	658.32516	262.1
[M-H]-	634.32866	271.4
[M+NH4]+	653.36976	260.3
[M+K]+	674.29910	257.3
[M+H-H2O]+	618.33320	254.7
[M+HCOO]-	680.33414	273.6
[M+CH3COO]-	694.34979	257.9
[M+Na-2H]-	656.31061	261.0
[M]+	635.33539	261.0
[M]-	635.33649	261.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.34322

264.4

[M+Na]+

658.32516

262.1

[M-H]-

634.32866

271.4

[M+NH4]+

653.36976

260.3

[M+K]+

674.29910

257.3

[M+H-H2O]+

618.33320

254.7

[M+HCOO]-

680.33414

273.6

[M+CH3COO]-

694.34979

257.9

[M+Na-2H]-

656.31061

261.0

[M]+

635.33539

261.0

[M]-

635.33649

261.0

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

Schembl5656733

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe