PubChemLite - Acetamide, n-[2-chloro-4-[3-[[2-(dimethylamino)acetyl]amino]-3-methyl-1-butynyl]-3-fluorophenyl]-2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]- (C25H23Cl2F4N7O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23Cl2F4N7O2S/c1-24(2,33-19(39)12-37(3)4)10-9-14-5-8-17(21(27)22(14)28)32-20(40)13-41-23-34-35-36-38(23)18-11-15(25(29,30)31)6-7-16(18)26/h5-8,11H,12-13H2,1-4H3,(H,32,40)(H,33,39)

InChIKey

CHPXVHWGYCAGKN-UHFFFAOYSA-N

Compound name

N-[4-[3-chloro-4-[[2-[1-[2-chloro-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]-2-fluorophenyl]-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]+	632.10198	236.2
[M+Na]+	654.08392	243.7
[M-H]-	630.08742	234.1
[M+NH4]+	649.12852	235.2
[M+K]+	670.05786	236.4
[M+H-H2O]+	614.09196	217.0
[M+HCOO]-	676.09290	230.2
[M+CH3COO]-	690.10855	265.0
[M+Na-2H]-	652.06937	230.3
[M]+	631.09415	233.6
[M]-	631.09525	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.10198

236.2

[M+Na]+

654.08392

243.7

[M-H]-

630.08742

234.1

[M+NH4]+

649.12852

235.2

[M+K]+

670.05786

236.4

[M+H-H2O]+

614.09196

217.0

[M+HCOO]-

676.09290

230.2

[M+CH3COO]-

690.10855

265.0

[M+Na-2H]-

652.06937

230.3

[M]+

631.09415

233.6

[M]-

631.09525

233.6

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]-3-fluorophenyl]-2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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