PubChemLite - 3-butynamide, 4-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-n-[3-(dimethylamino)propyl]-2,2-dimethyl- (C29H33Cl2N7O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)C(=O)NCCCN(C)C

InChI

InChI=1S/C29H33Cl2N7O2S/c1-29(2,27(40)32-14-5-15-37(3)4)13-12-19-6-10-24(22(30)16-19)33-26(39)18-41-28-34-35-36-38(28)25-11-9-21(17-23(25)31)20-7-8-20/h6,9-11,16-17,20H,5,7-8,14-15,18H2,1-4H3,(H,32,40)(H,33,39)

InChIKey

QCYAVVMTFVOCRH-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-N-[3-(dimethylamino)propyl]-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]+	614.18658	233.7
[M+Na]+	636.16852	244.3
[M-H]-	612.17202	239.2
[M+NH4]+	631.21312	231.3
[M+K]+	652.14246	232.5
[M+H-H2O]+	596.17656	220.2
[M+HCOO]-	658.17750	234.6
[M+CH3COO]-	672.19315	263.4
[M+Na-2H]-	634.15397	229.7
[M]+	613.17875	238.3
[M]-	613.17985	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.18658

233.7

[M+Na]+

636.16852

244.3

[M-H]-

612.17202

239.2

[M+NH4]+

631.21312

231.3

[M+K]+

652.14246

232.5

[M+H-H2O]+

596.17656

220.2

[M+HCOO]-

658.17750

234.6

[M+CH3COO]-

672.19315

263.4

[M+Na-2H]-

634.15397

229.7

[M]+

613.17875

238.3

[M]-

613.17985

238.3

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-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-n-[3-(dimethylamino)propyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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