PubChemLite - Chembl393423 (C25H23Cl2N5O4S)

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)OCC(=O)O

InChI

InChI=1S/C25H23Cl2N5O4S/c1-25(2,36-13-23(34)35)10-9-15-3-7-20(18(26)11-15)28-22(33)14-37-24-29-30-31-32(24)21-8-6-17(12-19(21)27)16-4-5-16/h3,6-8,11-12,16H,4-5,13-14H2,1-2H3,(H,28,33)(H,34,35)

InChIKey

IYYSVJVCUFTVLZ-UHFFFAOYSA-N

Compound name

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

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]+	560.09208	218.0
[M+Na]+	582.07402	231.0
[M-H]-	558.07752	222.2
[M+NH4]+	577.11862	216.8
[M+K]+	598.04796	219.2
[M+H-H2O]+	542.08206	205.6
[M+HCOO]-	604.08300	217.0
[M+CH3COO]-	618.09865	245.5
[M+Na-2H]-	580.05947	214.6
[M]+	559.08425	222.4
[M]-	559.08535	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.09208

218.0

[M+Na]+

582.07402

231.0

[M-H]-

558.07752

222.2

[M+NH4]+

577.11862

216.8

[M+K]+

598.04796

219.2

[M+H-H2O]+

542.08206

205.6

[M+HCOO]-

604.08300

217.0

[M+CH3COO]-

618.09865

245.5

[M+Na-2H]-

580.05947

214.6

[M]+

559.08425

222.4

[M]-

559.08535

222.4

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

Chembl393423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe