PubChemLite - Chembl344039 (C26H34N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H34N4O4/c1-15(2)17-8-10-19(11-9-17)27-26(34)28-13-4-5-21(28)25(33)29-14-12-20-22(29)16(3)23(31)30(20)24(32)18-6-7-18/h8-11,15-16,18,20-22H,4-7,12-14H2,1-3H3,(H,27,34)/t16-,20-,21-,22+/m0/s1

InChIKey

MALRJMNEGMUHCT-IRNNPGBSSA-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-(4-propan-2-ylphenyl)pyrrolidine-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]+	467.26528	212.2
[M+Na]+	489.24722	216.1
[M-H]-	465.25072	222.0
[M+NH4]+	484.29182	217.5
[M+K]+	505.22116	210.2
[M+H-H2O]+	449.25526	205.9
[M+HCOO]-	511.25620	223.5
[M+CH3COO]-	525.27185	238.9
[M+Na-2H]-	487.23267	200.0
[M]+	466.25745	211.9
[M]-	466.25855	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.26528

212.2

[M+Na]+

489.24722

216.1

[M-H]-

465.25072

222.0

[M+NH4]+

484.29182

217.5

[M+K]+

505.22116

210.2

[M+H-H2O]+

449.25526

205.9

[M+HCOO]-

511.25620

223.5

[M+CH3COO]-

525.27185

238.9

[M+Na-2H]-

487.23267

200.0

[M]+

466.25745

211.9

[M]-

466.25855

211.9

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

Chembl344039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe