PubChemLite - Chembl342631 (C25H31N5O3S)

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)C5=NC=CS5

InChI

InChI=1S/C25H31N5O3S/c1-15(2)17-6-8-18(9-7-17)27-24(33)28-12-4-5-20(28)23(32)29-13-10-19-21(29)16(3)22(31)30(19)25-26-11-14-34-25/h6-9,11,14-16,19-21H,4-5,10,12-13H2,1-3H3,(H,27,33)/t16-,19-,20-,21+/m0/s1

InChIKey

KYYUTAKLMZOFJH-LRGNLBRXSA-N

Compound name

(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-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]+	482.22203	216.9
[M+Na]+	504.20397	221.4
[M-H]-	480.20747	227.6
[M+NH4]+	499.24857	227.8
[M+K]+	520.17791	218.5
[M+H-H2O]+	464.21201	210.7
[M+HCOO]-	526.21295	226.2
[M+CH3COO]-	540.22860	224.0
[M+Na-2H]-	502.18942	203.0
[M]+	481.21420	217.8
[M]-	481.21530	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.22203

216.9

[M+Na]+

504.20397

221.4

[M-H]-

480.20747

227.6

[M+NH4]+

499.24857

227.8

[M+K]+

520.17791

218.5

[M+H-H2O]+

464.21201

210.7

[M+HCOO]-

526.21295

226.2

[M+CH3COO]-

540.22860

224.0

[M+Na-2H]-

502.18942

203.0

[M]+

481.21420

217.8

[M]-

481.21530

217.8

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

Chembl342631

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe