PubChemLite - Conivaptan (C32H26N4O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

InChI

InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

InChIKey

IKENVDNFQMCRTR-UHFFFAOYSA-N

Compound name

N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide

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]+	499.21285	226.7
[M+Na]+	521.19479	231.9
[M-H]-	497.19829	237.0
[M+NH4]+	516.23939	231.0
[M+K]+	537.16873	227.4
[M+H-H2O]+	481.20283	214.8
[M+HCOO]-	543.20377	239.8
[M+CH3COO]-	557.21942	232.1
[M+Na-2H]-	519.18024	225.9
[M]+	498.20502	221.6
[M]-	498.20612	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.21285

226.7

[M+Na]+

521.19479

231.9

[M-H]-

497.19829

237.0

[M+NH4]+

516.23939

231.0

[M+K]+

537.16873

227.4

[M+H-H2O]+

481.20283

214.8

[M+HCOO]-

543.20377

239.8

[M+CH3COO]-

557.21942

232.1

[M+Na-2H]-

519.18024

225.9

[M]+

498.20502

221.6

[M]-

498.20612

221.6

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

Conivaptan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe