PubChemLite - Chembl335023 (C27H33N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C27H33N3O5/c1-27(2,3)29-24(32)22-15-10-16-30(22)25(33)23(31)21(17-19-11-6-4-7-12-19)28-26(34)35-18-20-13-8-5-9-14-20/h4-9,11-14,21-22H,10,15-18H2,1-3H3,(H,28,34)(H,29,32)/t21-,22-/m0/s1

InChIKey

JAUURQLEIQJAEJ-VXKWHMMOSA-N

Compound name

benzyl N-[(2S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3,4-dioxo-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]+	480.24931	215.8
[M+Na]+	502.23125	214.2
[M-H]-	478.23475	222.5
[M+NH4]+	497.27585	221.6
[M+K]+	518.20519	212.3
[M+H-H2O]+	462.23929	205.8
[M+HCOO]-	524.24023	230.9
[M+CH3COO]-	538.25588	239.7
[M+Na-2H]-	500.21670	211.9
[M]+	479.24148	214.5
[M]-	479.24258	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.24931

215.8

[M+Na]+

502.23125

214.2

[M-H]-

478.23475

222.5

[M+NH4]+

497.27585

221.6

[M+K]+

518.20519

212.3

[M+H-H2O]+

462.23929

205.8

[M+HCOO]-

524.24023

230.9

[M+CH3COO]-

538.25588

239.7

[M+Na-2H]-

500.21670

211.9

[M]+

479.24148

214.5

[M]-

479.24258

214.5

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

Chembl335023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe