PubChemLite - 2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenoxy]-n-(4-dimethylaminophenyl)acetamide (C29H31Cl2N7O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NC4=CC=C(C=C4)N(C)C)Cl)Cl

InChI

InChI=1S/C29H31Cl2N7O3S/c1-29(2,3)18-6-13-25(23(31)14-18)38-28(34-35-36-38)42-17-27(40)33-24-12-11-21(15-22(24)30)41-16-26(39)32-19-7-9-20(10-8-19)37(4)5/h6-15H,16-17H2,1-5H3,(H,32,39)(H,33,40)

InChIKey

ICLUJLXFMNTNIJ-UHFFFAOYSA-N

Compound name

2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-[4-(dimethylamino)phenyl]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]+	628.16588	244.6
[M+Na]+	650.14782	250.1
[M-H]-	626.15132	253.9
[M+NH4]+	645.19242	244.5
[M+K]+	666.12176	243.6
[M+H-H2O]+	610.15586	233.1
[M+HCOO]-	672.15680	248.6
[M+CH3COO]-	686.17245	267.7
[M+Na-2H]-	648.13327	242.3
[M]+	627.15805	254.6
[M]-	627.15915	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.16588

244.6

[M+Na]+

650.14782

250.1

[M-H]-

626.15132

253.9

[M+NH4]+

645.19242

244.5

[M+K]+

666.12176

243.6

[M+H-H2O]+

610.15586

233.1

[M+HCOO]-

672.15680

248.6

[M+CH3COO]-

686.17245

267.7

[M+Na-2H]-

648.13327

242.3

[M]+

627.15805

254.6

[M]-

627.15915

254.6

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

2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenoxy]-n-(4-dimethylaminophenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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