PubChemLite - Acetamide, 2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-[3-[[2-(dimethylamino)acetyl]amino]-3-methyl-1-butynyl]-3-fluorophenyl]- (C27H28Cl2FN7O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H28Cl2FN7O2S/c1-27(2,32-22(38)14-36(3)4)12-11-17-7-9-20(24(29)25(17)30)31-23(39)15-40-26-33-34-35-37(26)21-10-8-18(13-19(21)28)16-5-6-16/h7-10,13,16H,5-6,14-15H2,1-4H3,(H,31,39)(H,32,38)

InChIKey

JFGNVBHLYAIBTO-UHFFFAOYSA-N

Compound name

N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)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]+	604.14588	227.2
[M+Na]+	626.12782	239.0
[M-H]-	602.13132	232.0
[M+NH4]+	621.17242	225.2
[M+K]+	642.10176	227.3
[M+H-H2O]+	586.13586	213.4
[M+HCOO]-	648.13680	227.7
[M+CH3COO]-	662.15245	262.0
[M+Na-2H]-	624.11327	223.0
[M]+	603.13805	230.9
[M]-	603.13915	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.14588

227.2

[M+Na]+

626.12782

239.0

[M-H]-

602.13132

232.0

[M+NH4]+

621.17242

225.2

[M+K]+

642.10176

227.3

[M+H-H2O]+

586.13586

213.4

[M+HCOO]-

648.13680

227.7

[M+CH3COO]-

662.15245

262.0

[M+Na-2H]-

624.11327

223.0

[M]+

603.13805

230.9

[M]-

603.13915

230.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe