PubChemLite - Chembl231243 (C27H25Cl2N5O4S)

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(C=C4)OCC(=O)O)Cl)Cl

InChI

InChI=1S/C27H25Cl2N5O4S/c1-27(2,3)18-7-11-23(21(29)13-18)34-26(31-32-33-34)39-15-24(35)30-22-10-6-17(12-20(22)28)16-4-8-19(9-5-16)38-14-25(36)37/h4-13H,14-15H2,1-3H3,(H,30,35)(H,36,37)

InChIKey

FAPOJQUKCIAMKC-UHFFFAOYSA-N

Compound name

2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]phenoxy]acetic 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]+	586.10768	232.0
[M+Na]+	608.08962	239.2
[M-H]-	584.09312	239.0
[M+NH4]+	603.13422	232.8
[M+K]+	624.06356	231.8
[M+H-H2O]+	568.09766	221.5
[M+HCOO]-	630.09860	232.8
[M+CH3COO]-	644.11425	250.2
[M+Na-2H]-	606.07507	228.8
[M]+	585.09985	240.8
[M]-	585.10095	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.10768

232.0

[M+Na]+

608.08962

239.2

[M-H]-

584.09312

239.0

[M+NH4]+

603.13422

232.8

[M+K]+

624.06356

231.8

[M+H-H2O]+

568.09766

221.5

[M+HCOO]-

630.09860

232.8

[M+CH3COO]-

644.11425

250.2

[M+Na-2H]-

606.07507

228.8

[M]+

585.09985

240.8

[M]-

585.10095

240.8

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

Chembl231243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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