PubChemLite - Chembl241039 (C24H31ClN6O2S)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC=N1)NC(C)C2=CC=C(C=C2)NC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)Cl

InChI

InChI=1S/C24H31ClN6O2S/c1-3-17-21(25)23(27-13-26-17)28-14(2)15-8-10-16(11-9-15)29-20(32)7-5-4-6-19-22-18(12-34-19)30-24(33)31-22/h8-11,13-14,18-19,22H,3-7,12H2,1-2H3,(H,29,32)(H,26,27,28)(H2,30,31,33)/t14?,18-,19-,22-/m0/s1

InChIKey

OZLHPOKKWFYFFC-UUICZRDASA-N

Compound name

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]phenyl]pentanamide

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]+	503.19905	216.8
[M+Na]+	525.18099	220.9
[M-H]-	501.18449	219.7
[M+NH4]+	520.22559	222.5
[M+K]+	541.15493	212.8
[M+H-H2O]+	485.18903	208.2
[M+HCOO]-	547.18997	219.9
[M+CH3COO]-	561.20562	221.5
[M+Na-2H]-	523.16644	210.4
[M]+	502.19122	217.4
[M]-	502.19232	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.19905

216.8

[M+Na]+

525.18099

220.9

[M-H]-

501.18449

219.7

[M+NH4]+

520.22559

222.5

[M+K]+

541.15493

212.8

[M+H-H2O]+

485.18903

208.2

[M+HCOO]-

547.18997

219.9

[M+CH3COO]-

561.20562

221.5

[M+Na-2H]-

523.16644

210.4

[M]+

502.19122

217.4

[M]-

502.19232

217.4

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

Chembl241039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe