1-{[4-({[(3-isopropyl-2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)carbonyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid (C23H32N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C2=CC=CC=C2N(C1=O)C(=O)NCC3CCN(CC3)CC4(CCC4)C(=O)O

InChI

InChI=1S/C23H32N4O4/c1-16(2)26-18-6-3-4-7-19(18)27(22(26)31)21(30)24-14-17-8-12-25(13-9-17)15-23(20(28)29)10-5-11-23/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,24,30)(H,28,29)

InChIKey

PNURFGPXCDPKGS-UHFFFAOYSA-N

Compound name

1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

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]+	429.249646	207.4
[M+Na]+	451.231588	209.2
[M-H]-	427.235094	211.5
[M+NH4]+	446.276193	209.7
[M+K]+	467.205528	208.5
[M+H-H2O]+	411.239630	192.0
[M+HCOO]-	473.240571	217.9
[M+CH3COO]-	487.256221	230.0
[M+Na-2H]-	449.217036	203.4
[M]+	428.24182142	214.1
[M]-	428.24291858	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.249646

207.4

[M+Na]+

451.231588

209.2

[M-H]-

427.235094

211.5

[M+NH4]+

446.276193

209.7

[M+K]+

467.205528

208.5

[M+H-H2O]+

411.239630

192.0

[M+HCOO]-

473.240571

217.9

[M+CH3COO]-

487.256221

230.0

[M+Na-2H]-

449.217036

203.4

[M]+

428.24182142

214.1

[M]-

428.24291858

214.1

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

1-{[4-({[(3-isopropyl-2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)carbonyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe