PubChemLite - 3-butynamide, 4-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-n-[4-(dimethylamino)benzyl]- (C33H33Cl2N7O2S)

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)NCC5=CC=C(C=C5)N(C)C

InChI

InChI=1S/C33H33Cl2N7O2S/c1-33(2,31(44)36-19-22-5-11-25(12-6-22)41(3)4)16-15-21-7-13-28(26(34)17-21)37-30(43)20-45-32-38-39-40-42(32)29-14-10-24(18-27(29)35)23-8-9-23/h5-7,10-14,17-18,23H,8-9,19-20H2,1-4H3,(H,36,44)(H,37,43)

InChIKey

GEAVOGZDTQKMAI-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-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]+	662.18658	243.8
[M+Na]+	684.16852	254.7
[M-H]-	660.17202	251.1
[M+NH4]+	679.21312	239.3
[M+K]+	700.14246	242.0
[M+H-H2O]+	644.17656	229.7
[M+HCOO]-	706.17750	244.6
[M+CH3COO]-	720.19315	246.6
[M+Na-2H]-	682.15397	239.7
[M]+	661.17875	247.8
[M]-	661.17985	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.18658

243.8

[M+Na]+

684.16852

254.7

[M-H]-

660.17202

251.1

[M+NH4]+

679.21312

239.3

[M+K]+

700.14246

242.0

[M+H-H2O]+

644.17656

229.7

[M+HCOO]-

706.17750

244.6

[M+CH3COO]-

720.19315

246.6

[M+Na-2H]-

682.15397

239.7

[M]+

661.17875

247.8

[M]-

661.17985

247.8

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-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-n-[4-(dimethylamino)benzyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe