PubChemLite - Alicapistat (C25H27N3O4)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N([C@H]1C(=O)NC(CC2=CC=CC=C2)C(=O)C(=O)NC3CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)/t20?,21-/m1/s1

InChIKey

MMLDHJRGTZHNHV-BPGUCPLFSA-N

Compound name

(2R)-1-benzyl-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-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]+	434.20744	203.5
[M+Na]+	456.18938	213.0
[M+NH4]+	451.23398	208.6
[M+K]+	472.16332	210.9
[M-H]-	432.19288	214.9
[M+Na-2H]-	454.17483	211.6
[M]+	433.19961	208.7
[M]-	433.20071	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.20744

203.5

[M+Na]+

456.18938

213.0

[M+NH4]+

451.23398

208.6

[M+K]+

472.16332

210.9

[M-H]-

432.19288

214.9

[M+Na-2H]-

454.17483

211.6

[M]+

433.19961

208.7

[M]-

433.20071

208.7

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

Alicapistat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe