PubChemLite - [1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-(6-chloro-2,3-dihydro-1h-inden-5-yl)-1h-tetrazol-5-yl]thio]acetyl]amino]- (C26H21Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

C1CC2=CC(=C(C=C2C1)Cl)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C5=CC=C(C=C5)CC(=O)O)Cl

InChI

InChI=1S/C26H21Cl2N5O3S/c27-20-11-19(16-6-4-15(5-7-16)10-25(35)36)8-9-22(20)29-24(34)14-37-26-30-31-32-33(26)23-13-18-3-1-2-17(18)12-21(23)28/h4-9,11-13H,1-3,10,14H2,(H,29,34)(H,35,36)

InChIKey

RREJJMTWMUBFDA-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[1-(6-chloro-2,3-dihydro-1H-inden-5-yl)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	224.0
[M+Na]+	576.06342	232.4
[M-H]-	552.06692	232.1
[M+NH4]+	571.10802	228.9
[M+K]+	592.03736	224.4
[M+H-H2O]+	536.07146	214.6
[M+HCOO]-	598.07240	226.0
[M+CH3COO]-	612.08805	230.2
[M+Na-2H]-	574.04887	218.7
[M]+	553.07365	230.9
[M]-	553.07475	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.08148

224.0

[M+Na]+

576.06342

232.4

[M-H]-

552.06692

232.1

[M+NH4]+

571.10802

228.9

[M+K]+

592.03736

224.4

[M+H-H2O]+

536.07146

214.6

[M+HCOO]-

598.07240

226.0

[M+CH3COO]-

612.08805

230.2

[M+Na-2H]-

574.04887

218.7

[M]+

553.07365

230.9

[M]-

553.07475

230.9

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

[1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-(6-chloro-2,3-dihydro-1h-inden-5-yl)-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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