PubChemLite - Chembl384660 (C32H32N6O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=C1C=CC(=C2)O)C[C@@H](C3=CSC(=N3)N)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7

InChI

InChI=1S/C32H32N6O3S/c1-37-16-21(24-15-23(39)8-10-28(24)37)14-25(27-18-42-32(33)36-27)35-31(40)19-7-9-29-26(13-19)34-30(20-11-12-41-17-20)38(29)22-5-3-2-4-6-22/h7-13,15-18,22,25,39H,2-6,14H2,1H3,(H2,33,36)(H,35,40)/t25-/m0/s1

InChIKey

UQUCJCPXGJPCDD-VWLOTQADSA-N

Compound name

N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-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]+	581.23293	225.3
[M+Na]+	603.21487	233.0
[M-H]-	579.21837	241.0
[M+NH4]+	598.25947	230.9
[M+K]+	619.18881	228.7
[M+H-H2O]+	563.22291	219.5
[M+HCOO]-	625.22385	239.0
[M+CH3COO]-	639.23950	233.0
[M+Na-2H]-	601.20032	218.2
[M]+	580.22510	231.6
[M]-	580.22620	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.23293

225.3

[M+Na]+

603.21487

233.0

[M-H]-

579.21837

241.0

[M+NH4]+

598.25947

230.9

[M+K]+

619.18881

228.7

[M+H-H2O]+

563.22291

219.5

[M+HCOO]-

625.22385

239.0

[M+CH3COO]-

639.23950

233.0

[M+Na-2H]-

601.20032

218.2

[M]+

580.22510

231.6

[M]-

580.22620

231.6

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

Chembl384660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe