PubChemLite - (e)-3-[5-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-2-thienyl]prop-2-enoic acid (C26H23Cl2N5O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(S4)/C=C/C(=O)O)Cl)Cl

InChI

InChI=1S/C26H23Cl2N5O3S2/c1-26(2,3)16-5-9-21(19(28)13-16)33-25(30-31-32-33)37-14-23(34)29-20-8-4-15(12-18(20)27)22-10-6-17(38-22)7-11-24(35)36/h4-13H,14H2,1-3H3,(H,29,34)(H,35,36)/b11-7+

InChIKey

RFKLEYXMDRHEHH-YRNVUSSQSA-N

Compound name

(E)-3-[5-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]thiophen-2-yl]prop-2-enoic 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]+	588.06923	233.7
[M+Na]+	610.05117	243.4
[M-H]-	586.05467	242.1
[M+NH4]+	605.09577	237.6
[M+K]+	626.02511	234.5
[M+H-H2O]+	570.05921	226.4
[M+HCOO]-	632.06015	232.8
[M+CH3COO]-	646.07580	239.8
[M+Na-2H]-	608.03662	227.9
[M]+	587.06140	243.3
[M]-	587.06250	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.06923

233.7

[M+Na]+

610.05117

243.4

[M-H]-

586.05467

242.1

[M+NH4]+

605.09577

237.6

[M+K]+

626.02511

234.5

[M+H-H2O]+

570.05921

226.4

[M+HCOO]-

632.06015

232.8

[M+CH3COO]-

646.07580

239.8

[M+Na-2H]-

608.03662

227.9

[M]+

587.06140

243.3

[M]-

587.06250

243.3

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

(e)-3-[5-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-2-thienyl]prop-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe