PubChemLite - 2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]-n-hydroxy-n-methyl-acetamide (C27H30Cl2N6O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)OCC(=O)N(C)O)Cl)Cl

InChI

InChI=1S/C27H30Cl2N6O4S/c1-26(2,3)18-8-10-22(20(29)14-18)35-25(31-32-33-35)40-16-23(36)30-21-9-7-17(13-19(21)28)11-12-27(4,5)39-15-24(37)34(6)38/h7-10,13-14,38H,15-16H2,1-6H3,(H,30,36)

InChIKey

WLDPQORRRCOKBW-UHFFFAOYSA-N

Compound name

2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxy-N-hydroxy-N-methylacetamide

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]+	605.14992	243.4
[M+Na]+	627.13186	249.6
[M-H]-	603.13536	245.0
[M+NH4]+	622.17646	243.0
[M+K]+	643.10580	243.9
[M+H-H2O]+	587.13990	227.4
[M+HCOO]-	649.14084	238.5
[M+CH3COO]-	663.15649	257.5
[M+Na-2H]-	625.11731	238.2
[M]+	604.14209	245.7
[M]-	604.14319	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.14992

243.4

[M+Na]+

627.13186

249.6

[M-H]-

603.13536

245.0

[M+NH4]+

622.17646

243.0

[M+K]+

643.10580

243.9

[M+H-H2O]+

587.13990

227.4

[M+HCOO]-

649.14084

238.5

[M+CH3COO]-

663.15649

257.5

[M+Na-2H]-

625.11731

238.2

[M]+

604.14209

245.7

[M]-

604.14319

245.7

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

2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]-n-hydroxy-n-methyl-acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe