PubChemLite - Chembl393190 (C29H29Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)C(C)(C)C(=O)O)Cl)Cl

InChI

InChI=1S/C29H29Cl2N5O3S/c1-28(2,3)20-11-13-24(22(31)15-20)36-27(33-34-35-36)40-16-25(37)32-23-12-8-18(14-21(23)30)17-6-9-19(10-7-17)29(4,5)26(38)39/h6-15H,16H2,1-5H3,(H,32,37)(H,38,39)

InChIKey

DTZKZNPNNCEVDZ-UHFFFAOYSA-N

Compound name

2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]phenyl]-2-methylpropanoic 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]+	598.14412	238.7
[M+Na]+	620.12606	245.6
[M-H]-	596.12956	245.7
[M+NH4]+	615.17066	239.2
[M+K]+	636.10000	237.7
[M+H-H2O]+	580.13410	228.4
[M+HCOO]-	642.13504	237.1
[M+CH3COO]-	656.15069	254.0
[M+Na-2H]-	618.11151	235.6
[M]+	597.13629	246.3
[M]-	597.13739	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.14412

238.7

[M+Na]+

620.12606

245.6

[M-H]-

596.12956

245.7

[M+NH4]+

615.17066

239.2

[M+K]+

636.10000

237.7

[M+H-H2O]+

580.13410

228.4

[M+HCOO]-

642.13504

237.1

[M+CH3COO]-

656.15069

254.0

[M+Na-2H]-

618.11151

235.6

[M]+

597.13629

246.3

[M]-

597.13739

246.3

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

Chembl393190

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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