PubChemLite - [1,1'-biphenyl]-4-acetic acid, 3'-bromo-4'-[[[[1-[2-chloro-4-(cyclopropyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]- (C26H21BrClN5O3S)

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)Br)Cl

InChI

InChI=1S/C26H21BrClN5O3S/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

WMQBTPDXIJROCG-UHFFFAOYSA-N

Compound name

2-[4-[3-bromo-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]+	598.03098	211.7
[M+Na]+	620.01292	223.2
[M-H]-	596.01642	223.5
[M+NH4]+	615.05752	212.1
[M+K]+	635.98686	207.3
[M+H-H2O]+	580.02096	209.5
[M+HCOO]-	642.02190	219.5
[M+CH3COO]-	656.03755	220.0
[M+Na-2H]-	617.99837	210.7
[M]+	597.02315	236.1
[M]-	597.02425	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.03098

211.7

[M+Na]+

620.01292

223.2

[M-H]-

596.01642

223.5

[M+NH4]+

615.05752

212.1

[M+K]+

635.98686

207.3

[M+H-H2O]+

580.02096

209.5

[M+HCOO]-

642.02190

219.5

[M+CH3COO]-

656.03755

220.0

[M+Na-2H]-

617.99837

210.7

[M]+

597.02315

236.1

[M]-

597.02425

236.1

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'-bromo-4'-[[[[1-[2-chloro-4-(cyclopropyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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