PubChemLite - 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]acetic acid (C26H27Cl2N5O4S)

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)O)Cl)Cl

InChI

InChI=1S/C26H27Cl2N5O4S/c1-25(2,3)17-7-9-21(19(28)13-17)33-24(30-31-32-33)38-15-22(34)29-20-8-6-16(12-18(20)27)10-11-26(4,5)37-14-23(35)36/h6-9,12-13H,14-15H2,1-5H3,(H,29,34)(H,35,36)

InChIKey

XUIFMGIKXPERST-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]oxyacetic 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]+	576.12338	237.0
[M+Na]+	598.10532	244.7
[M-H]-	574.10882	237.7
[M+NH4]+	593.14992	237.5
[M+K]+	614.07926	237.6
[M+H-H2O]+	558.11336	221.4
[M+HCOO]-	620.11430	231.2
[M+CH3COO]-	634.12995	248.6
[M+Na-2H]-	596.09077	231.7
[M]+	575.11555	238.6
[M]-	575.11665	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.12338

237.0

[M+Na]+

598.10532

244.7

[M-H]-

574.10882

237.7

[M+NH4]+

593.14992

237.5

[M+K]+

614.07926

237.6

[M+H-H2O]+

558.11336

221.4

[M+HCOO]-

620.11430

231.2

[M+CH3COO]-

634.12995

248.6

[M+Na-2H]-

596.09077

231.7

[M]+

575.11555

238.6

[M]-

575.11665

238.6

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]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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