PubChemLite - Acetamide, n-[2-chloro-4-[3-[[2-(dimethylamino)acetyl]amino]-3-methyl-1-butynyl]phenyl]-2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]- (C25H24Cl2F3N7O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C(F)(F)F)Cl)Cl)NC(=O)CN(C)C

InChI

InChI=1S/C25H24Cl2F3N7O2S/c1-24(2,32-21(38)13-36(3)4)10-9-15-5-8-19(18(27)11-15)31-22(39)14-40-23-33-34-35-37(23)20-12-16(25(28,29)30)6-7-17(20)26/h5-8,11-12H,13-14H2,1-4H3,(H,31,39)(H,32,38)

InChIKey

VVGXMAGHBZMTPD-UHFFFAOYSA-N

Compound name

N-[4-[3-chloro-4-[[2-[1-[2-chloro-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]-2-(dimethylamino)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]+	614.11138	236.2
[M+Na]+	636.09332	243.2
[M-H]-	612.09682	235.1
[M+NH4]+	631.13792	235.8
[M+K]+	652.06726	236.1
[M+H-H2O]+	596.10136	217.5
[M+HCOO]-	658.10230	231.1
[M+CH3COO]-	672.11795	261.7
[M+Na-2H]-	634.07877	231.2
[M]+	613.10355	234.1
[M]-	613.10465	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.11138

236.2

[M+Na]+

636.09332

243.2

[M-H]-

612.09682

235.1

[M+NH4]+

631.13792

235.8

[M+K]+

652.06726

236.1

[M+H-H2O]+

596.10136

217.5

[M+HCOO]-

658.10230

231.1

[M+CH3COO]-

672.11795

261.7

[M+Na-2H]-

634.07877

231.2

[M]+

613.10355

234.1

[M]-

613.10465

234.1

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

Acetamide, n-[2-chloro-4-[3-[[2-(dimethylamino)acetyl]amino]-3-methyl-1-butynyl]phenyl]-2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe