PubChemLite - Nsc680683 (C29H30N4O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N2C(C(=CC2=O)NC(CC(C)C)C3=NC4=CC=CC=C4N3)C5=CC=CC=C5

InChI

InChI=1S/C29H30N4O/c1-19(2)16-26(29-31-23-14-7-8-15-24(23)32-29)30-25-18-27(34)33(22-13-9-10-20(3)17-22)28(25)21-11-5-4-6-12-21/h4-15,17-19,26,28,30H,16H2,1-3H3,(H,31,32)

InChIKey

LFGKLSGHEMZOLZ-UHFFFAOYSA-N

Compound name

3-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-1-(3-methylphenyl)-2-phenyl-2H-pyrrol-5-one

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]+	451.24925	211.4
[M+Na]+	473.23119	217.2
[M-H]-	449.23469	220.7
[M+NH4]+	468.27579	219.1
[M+K]+	489.20513	208.8
[M+H-H2O]+	433.23923	200.0
[M+HCOO]-	495.24017	228.2
[M+CH3COO]-	509.25582	218.8
[M+Na-2H]-	471.21664	207.8
[M]+	450.24142	211.3
[M]-	450.24252	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.24925

211.4

[M+Na]+

473.23119

217.2

[M-H]-

449.23469

220.7

[M+NH4]+

468.27579

219.1

[M+K]+

489.20513

208.8

[M+H-H2O]+

433.23923

200.0

[M+HCOO]-

495.24017

228.2

[M+CH3COO]-

509.25582

218.8

[M+Na-2H]-

471.21664

207.8

[M]+

450.24142

211.3

[M]-

450.24252

211.3

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

Nsc680683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe