PubChemLite - 4-[[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]acetyl]amino]benzoic acid (C33H32Cl2N6O5S)

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=CC=C(C=C4)C(=O)O)Cl)Cl

InChI

InChI=1S/C33H32Cl2N6O5S/c1-32(2,3)22-9-13-27(25(35)17-22)41-31(38-39-40-41)47-19-29(43)37-26-12-6-20(16-24(26)34)14-15-33(4,5)46-18-28(42)36-23-10-7-21(8-11-23)30(44)45/h6-13,16-17H,18-19H2,1-5H3,(H,36,42)(H,37,43)(H,44,45)

InChIKey

GUQYFXQLMNTJEV-UHFFFAOYSA-N

Compound name

4-[[2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxyacetyl]amino]benzoic acid

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]+	695.16048	263.4
[M+Na]+	717.14242	268.5
[M-H]-	693.14592	265.9
[M+NH4]+	712.18702	258.6
[M+K]+	733.11636	261.3
[M+H-H2O]+	677.15046	246.7
[M+HCOO]-	739.15140	256.9
[M+CH3COO]-	753.16705	269.4
[M+Na-2H]-	715.12787	257.8
[M]+	694.15265	264.7
[M]-	694.15375	264.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.16048

263.4

[M+Na]+

717.14242

268.5

[M-H]-

693.14592

265.9

[M+NH4]+

712.18702

258.6

[M+K]+

733.11636

261.3

[M+H-H2O]+

677.15046

246.7

[M+HCOO]-

739.15140

256.9

[M+CH3COO]-

753.16705

269.4

[M+Na-2H]-

715.12787

257.8

[M]+

694.15265

264.7

[M]-

694.15375

264.7

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

4-[[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]acetyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe