PubChemLite - Ahpba 2 (C25H36ClN3O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC3CCCC3)O)Cl

InChI

InChI=1S/C25H36ClN3O5/c1-25(2,3)28-22(31)20-14-17(26)15-29(20)23(32)21(30)19(13-16-9-5-4-6-10-16)27-24(33)34-18-11-7-8-12-18/h4-6,9-10,17-21,30H,7-8,11-15H2,1-3H3,(H,27,33)(H,28,31)/t17-,19-,20-,21-/m0/s1

InChIKey

LGLCCOWOCHPYKA-VMXMFDLUSA-N

Compound name

cyclopentyl N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

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]+	494.24162	219.1
[M+Na]+	516.22356	217.3
[M-H]-	492.22706	225.0
[M+NH4]+	511.26816	227.1
[M+K]+	532.19750	214.7
[M+H-H2O]+	476.23160	211.9
[M+HCOO]-	538.23254	227.0
[M+CH3COO]-	552.24819	237.8
[M+Na-2H]-	514.20901	211.0
[M]+	493.23379	217.2
[M]-	493.23489	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.24162

219.1

[M+Na]+

516.22356

217.3

[M-H]-

492.22706

225.0

[M+NH4]+

511.26816

227.1

[M+K]+

532.19750

214.7

[M+H-H2O]+

476.23160

211.9

[M+HCOO]-

538.23254

227.0

[M+CH3COO]-

552.24819

237.8

[M+Na-2H]-

514.20901

211.0

[M]+

493.23379

217.2

[M]-

493.23489

217.2

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

Ahpba 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe