PubChemLite - Benzoic acid, 4-[[[[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]amino]carbonyl]amino]-, ethyl ester (C29H29Cl2N7O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C(C)(C)C)Cl)Cl

InChI

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

InChIKey

VDWXYZLLLYWZCF-UHFFFAOYSA-N

Compound name

ethyl 4-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]carbamoylamino]benzoate

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]+	642.14518	245.4
[M+Na]+	664.12712	250.3
[M-H]-	640.13062	253.6
[M+NH4]+	659.17172	244.1
[M+K]+	680.10106	243.8
[M+H-H2O]+	624.13516	234.5
[M+HCOO]-	686.13610	248.4
[M+CH3COO]-	700.15175	266.2
[M+Na-2H]-	662.11257	243.4
[M]+	641.13735	254.2
[M]-	641.13845	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.14518

245.4

[M+Na]+

664.12712

250.3

[M-H]-

640.13062

253.6

[M+NH4]+

659.17172

244.1

[M+K]+

680.10106

243.8

[M+H-H2O]+

624.13516

234.5

[M+HCOO]-

686.13610

248.4

[M+CH3COO]-

700.15175

266.2

[M+Na-2H]-

662.11257

243.4

[M]+

641.13735

254.2

[M]-

641.13845

254.2

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

Benzoic acid, 4-[[[[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]amino]carbonyl]amino]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe