PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-[2-(5,5-dimethyl-4h-imidazol-3-yl)ethoxy]-3-methyl-but-1-ynyl]phenyl]acetamide (C30H33Cl2N7O2S)

Structural Information

Molecular Formula

SMILES

CC1(CN(C=N1)CCOC(C)(C)C#CC2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C5CC5)Cl)Cl)C

InChI

InChI=1S/C30H33Cl2N7O2S/c1-29(2)18-38(19-33-29)13-14-41-30(3,4)12-11-20-5-9-25(23(31)15-20)34-27(40)17-42-28-35-36-37-39(28)26-10-8-22(16-24(26)32)21-6-7-21/h5,8-10,15-16,19,21H,6-7,13-14,17-18H2,1-4H3,(H,34,40)

InChIKey

VNVVFSWDHYQTCY-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-[2-(5,5-dimethyl-4H-imidazol-3-yl)ethoxy]-3-methylbut-1-ynyl]phenyl]acetamide

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]+	626.18658	233.8
[M+Na]+	648.16852	247.0
[M-H]-	624.17202	238.6
[M+NH4]+	643.21312	231.7
[M+K]+	664.14246	234.4
[M+H-H2O]+	608.17656	219.6
[M+HCOO]-	670.17750	231.0
[M+CH3COO]-	684.19315	237.2
[M+Na-2H]-	646.15397	227.7
[M]+	625.17875	238.0
[M]-	625.17985	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.18658

233.8

[M+Na]+

648.16852

247.0

[M-H]-

624.17202

238.6

[M+NH4]+

643.21312

231.7

[M+K]+

664.14246

234.4

[M+H-H2O]+

608.17656

219.6

[M+HCOO]-

670.17750

231.0

[M+CH3COO]-

684.19315

237.2

[M+Na-2H]-

646.15397

227.7

[M]+

625.17875

238.0

[M]-

625.17985

238.0

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

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-[2-(5,5-dimethyl-4h-imidazol-3-yl)ethoxy]-3-methyl-but-1-ynyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe