PubChemLite - Schembl860922 (C26H21Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C5=CC=C(C=C5)CC(=O)O)Cl)Cl

InChI

InChI=1S/C26H21Cl2N5O3S/c27-20-12-18(16-3-1-15(2-4-16)11-25(35)36)7-9-22(20)29-24(34)14-37-26-30-31-32-33(26)23-10-8-19(13-21(23)28)17-5-6-17/h1-4,7-10,12-13,17H,5-6,11,14H2,(H,29,34)(H,35,36)

InChIKey

RBNIMZXDLWXGHB-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]acetic 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]+	554.08148	215.2
[M+Na]+	576.06342	224.0
[M-H]-	552.06692	224.0
[M+NH4]+	571.10802	212.9
[M+K]+	592.03736	214.4
[M+H-H2O]+	536.07146	205.6
[M+HCOO]-	598.07240	219.3
[M+CH3COO]-	612.08805	221.0
[M+Na-2H]-	574.04887	211.4
[M]+	553.07365	223.5
[M]-	553.07475	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.08148

215.2

[M+Na]+

576.06342

224.0

[M-H]-

552.06692

224.0

[M+NH4]+

571.10802

212.9

[M+K]+

592.03736

214.4

[M+H-H2O]+

536.07146

205.6

[M+HCOO]-

598.07240

219.3

[M+CH3COO]-

612.08805

221.0

[M+Na-2H]-

574.04887

211.4

[M]+

553.07365

223.5

[M]-

553.07475

223.5

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

Schembl860922

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe