PubChemLite - Chembl300182 (C25H32N4O6S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=CC(=C4)C(=O)N(C)C)N(C1=O)C(=O)C5CC5

InChI

InChI=1S/C25H32N4O6S/c1-15-21-19(29(22(15)30)24(32)16-9-10-16)11-13-27(21)25(33)20-8-5-12-28(20)36(34,35)18-7-4-6-17(14-18)23(31)26(2)3/h4,6-7,14-16,19-21H,5,8-13H2,1-3H3/t15-,19-,20-,21+/m0/s1

InChIKey

MVHFMMSPUWKBSA-FCRQHZQGSA-N

Compound name

3-[(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide

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]+	517.21158	219.2
[M+Na]+	539.19352	223.9
[M-H]-	515.19702	230.4
[M+NH4]+	534.23812	223.7
[M+K]+	555.16746	220.0
[M+H-H2O]+	499.20156	215.6
[M+HCOO]-	561.20250	226.9
[M+CH3COO]-	575.21815	245.2
[M+Na-2H]-	537.17897	209.5
[M]+	516.20375	224.3
[M]-	516.20485	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.21158

219.2

[M+Na]+

539.19352

223.9

[M-H]-

515.19702

230.4

[M+NH4]+

534.23812

223.7

[M+K]+

555.16746

220.0

[M+H-H2O]+

499.20156

215.6

[M+HCOO]-

561.20250

226.9

[M+CH3COO]-

575.21815

245.2

[M+Na-2H]-

537.17897

209.5

[M]+

516.20375

224.3

[M]-

516.20485

224.3

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

Chembl300182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe