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-isoxazol-3-yl-acetamide (C29H29Cl2N7O4S)

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)NC4=NOC=C4)Cl)Cl

InChI

InChI=1S/C29H29Cl2N7O4S/c1-28(2,3)19-7-9-23(21(31)15-19)38-27(34-36-37-38)43-17-26(40)32-22-8-6-18(14-20(22)30)10-12-29(4,5)41-16-25(39)33-24-11-13-42-35-24/h6-9,11,13-15H,16-17H2,1-5H3,(H,32,40)(H,33,35,39)

InChIKey

GOXMTTKOJCJLES-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-(1,2-oxazol-3-yl)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]+	642.145176	253.3
[M+Na]+	664.127118	260.9
[M-H]-	640.130624	257.0
[M+NH4]+	659.171723	250.5
[M+K]+	680.101058	254.8
[M+H-H2O]+	624.135160	235.6
[M+HCOO]-	686.136101	249.4
[M+CH3COO]-	700.151751	260.1
[M+Na-2H]-	662.112566	247.8
[M]+	641.13735142	256.7
[M]-	641.13844858	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.145176

253.3

[M+Na]+

664.127118

260.9

[M-H]-

640.130624

257.0

[M+NH4]+

659.171723

250.5

[M+K]+

680.101058

254.8

[M+H-H2O]+

624.135160

235.6

[M+HCOO]-

686.136101

249.4

[M+CH3COO]-

700.151751

260.1

[M+Na-2H]-

662.112566

247.8

[M]+

641.13735142

256.7

[M]-

641.13844858

256.7

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-isoxazol-3-yl-acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe