PubChemLite - Chembl232963 (C25H25Cl2N7O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CN

InChI

InChI=1S/C25H25Cl2N7O2S/c1-25(2,30-22(35)13-28)10-9-15-3-7-20(18(26)11-15)29-23(36)14-37-24-31-32-33-34(24)21-8-6-17(12-19(21)27)16-4-5-16/h3,6-8,11-12,16H,4-5,13-14,28H2,1-2H3,(H,29,36)(H,30,35)

InChIKey

IHCSNCPUXYAQOH-UHFFFAOYSA-N

Compound name

2-amino-N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]acetamide

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]+	558.12404	221.1
[M+Na]+	580.10598	233.3
[M-H]-	556.10948	225.7
[M+NH4]+	575.15058	219.9
[M+K]+	596.07992	220.9
[M+H-H2O]+	540.11402	208.5
[M+HCOO]-	602.11496	222.2
[M+CH3COO]-	616.13061	225.4
[M+Na-2H]-	578.09143	218.2
[M]+	557.11621	222.8
[M]-	557.11731	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.12404

221.1

[M+Na]+

580.10598

233.3

[M-H]-

556.10948

225.7

[M+NH4]+

575.15058

219.9

[M+K]+

596.07992

220.9

[M+H-H2O]+

540.11402

208.5

[M+HCOO]-

602.11496

222.2

[M+CH3COO]-

616.13061

225.4

[M+Na-2H]-

578.09143

218.2

[M]+

557.11621

222.8

[M]-

557.11731

222.8

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

Chembl232963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe