PubChemLite - 1-[[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]cyclopropanecarboxylic acid (C30H32Cl2N6O5S)

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(CC4)C(=O)O)Cl)Cl

InChI

InChI=1S/C30H32Cl2N6O5S/c1-28(2,3)19-7-9-23(21(32)15-19)38-27(35-36-37-38)44-17-25(40)33-22-8-6-18(14-20(22)31)10-11-29(4,5)43-16-24(39)34-30(12-13-30)26(41)42/h6-9,14-15H,12-13,16-17H2,1-5H3,(H,33,40)(H,34,39)(H,41,42)

InChIKey

WNYNAJUJPDZCMA-UHFFFAOYSA-N

Compound name

1-[[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]cyclopropane-1-carboxylic 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]+	659.16048	239.8
[M+Na]+	681.14242	250.0
[M-H]-	657.14592	244.0
[M+NH4]+	676.18702	236.5
[M+K]+	697.11636	240.1
[M+H-H2O]+	641.15046	229.3
[M+HCOO]-	703.15140	236.4
[M+CH3COO]-	717.16705	262.2
[M+Na-2H]-	679.12787	238.1
[M]+	658.15265	245.2
[M]-	658.15375	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.16048

239.8

[M+Na]+

681.14242

250.0

[M-H]-

657.14592

244.0

[M+NH4]+

676.18702

236.5

[M+K]+

697.11636

240.1

[M+H-H2O]+

641.15046

229.3

[M+HCOO]-

703.15140

236.4

[M+CH3COO]-

717.16705

262.2

[M+Na-2H]-

679.12787

238.1

[M]+

658.15265

245.2

[M]-

658.15375

245.2

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

1-[[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]cyclopropanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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