PubChemLite - Chembl45799 (C27H31N5O4S2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N(C1=O)C6=NC=CS6

InChI

InChI=1S/C27H31N5O4S2/c1-17-24-21(32(25(17)33)27-28-13-16-37-27)12-15-30(24)26(34)22-10-6-14-31(22)38(35,36)23-11-5-7-18-19(23)8-4-9-20(18)29(2)3/h4-5,7-9,11,13,16-17,21-22,24H,6,10,12,14-15H2,1-3H3/t17-,21-,22-,24+/m0/s1

InChIKey

SLJHTSYXYRQUPC-WLZNGNGHSA-N

Compound name

(3aS,6S,6aR)-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-6-methyl-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

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]+	554.18904	231.2
[M+Na]+	576.17098	239.2
[M-H]-	552.17448	244.4
[M+NH4]+	571.21558	241.7
[M+K]+	592.14492	236.5
[M+H-H2O]+	536.17902	228.2
[M+HCOO]-	598.17996	237.9
[M+CH3COO]-	612.19561	238.8
[M+Na-2H]-	574.15643	222.5
[M]+	553.18121	237.9
[M]-	553.18231	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.18904

231.2

[M+Na]+

576.17098

239.2

[M-H]-

552.17448

244.4

[M+NH4]+

571.21558

241.7

[M+K]+

592.14492

236.5

[M+H-H2O]+

536.17902

228.2

[M+HCOO]-

598.17996

237.9

[M+CH3COO]-

612.19561

238.8

[M+Na-2H]-

574.15643

222.5

[M]+

553.18121

237.9

[M]-

553.18231

237.9

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

Chembl45799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe