PubChemLite - 3-butynamide, 4-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-n-cyclopropyl-2,2-dimethyl- (C28H30Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)C(=O)NC4CC4)Cl)Cl

InChI

InChI=1S/C28H30Cl2N6O2S/c1-27(2,3)18-7-11-23(21(30)15-18)36-26(33-34-35-36)39-16-24(37)32-22-10-6-17(14-20(22)29)12-13-28(4,5)25(38)31-19-8-9-19/h6-7,10-11,14-15,19H,8-9,16H2,1-5H3,(H,31,38)(H,32,37)

InChIKey

GTYRYWDSZNRGNX-UHFFFAOYSA-N

Compound name

4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-N-cyclopropyl-2,2-dimethylbut-3-ynamide

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]+	585.16008	232.6
[M+Na]+	607.14202	244.5
[M-H]-	583.14552	237.6
[M+NH4]+	602.18662	231.1
[M+K]+	623.11596	232.5
[M+H-H2O]+	567.15006	219.8
[M+HCOO]-	629.15100	231.1
[M+CH3COO]-	643.16665	254.3
[M+Na-2H]-	605.12747	229.2
[M]+	584.15225	235.8
[M]-	584.15335	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.16008

232.6

[M+Na]+

607.14202

244.5

[M-H]-

583.14552

237.6

[M+NH4]+

602.18662

231.1

[M+K]+

623.11596

232.5

[M+H-H2O]+

567.15006

219.8

[M+HCOO]-

629.15100

231.1

[M+CH3COO]-

643.16665

254.3

[M+Na-2H]-

605.12747

229.2

[M]+

584.15225

235.8

[M]-

584.15335

235.8

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

3-butynamide, 4-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-n-cyclopropyl-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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