PubChemLite - Chembl344256 (C23H28N4O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=CC=C4)N(C1=O)C(=O)C5CC5

InChI

InChI=1S/C23H28N4O4/c1-14-19-17(27(20(14)28)21(29)15-9-10-15)11-13-26(19)22(30)18-8-5-12-25(18)23(31)24-16-6-3-2-4-7-16/h2-4,6-7,14-15,17-19H,5,8-13H2,1H3,(H,24,31)/t14-,17-,18-,19+/m0/s1

InChIKey

UWDMGAOBBUNQJH-UDTPNQRGSA-N

Compound name

(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-phenylpyrrolidine-1-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]+	425.21834	201.6
[M+Na]+	447.20028	206.4
[M-H]-	423.20378	211.5
[M+NH4]+	442.24488	208.4
[M+K]+	463.17422	200.6
[M+H-H2O]+	407.20832	194.8
[M+HCOO]-	469.20926	214.9
[M+CH3COO]-	483.22491	228.6
[M+Na-2H]-	445.18573	192.1
[M]+	424.21051	200.5
[M]-	424.21161	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.21834

201.6

[M+Na]+

447.20028

206.4

[M-H]-

423.20378

211.5

[M+NH4]+

442.24488

208.4

[M+K]+

463.17422

200.6

[M+H-H2O]+

407.20832

194.8

[M+HCOO]-

469.20926

214.9

[M+CH3COO]-

483.22491

228.6

[M+Na-2H]-

445.18573

192.1

[M]+

424.21051

200.5

[M]-

424.21161

200.5

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

Chembl344256

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe