PubChemLite - 2-[(4-phenoxy-benzoyl)-(3,3,5-trimethyl-cyclohexyl)-amino]-thiazole-4-carboxylic acid (C26H28N2O4S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC(CC(C1)(C)C)N(C2=NC(=CS2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4

InChI

InChI=1S/C26H28N2O4S/c1-17-13-19(15-26(2,3)14-17)28(25-27-22(16-33-25)24(30)31)23(29)18-9-11-21(12-10-18)32-20-7-5-4-6-8-20/h4-12,16-17,19H,13-15H2,1-3H3,(H,30,31)/t17-,19?/m0/s1

InChIKey

AIWFITKJNIZIRH-KKFHFHRHSA-N

Compound name

2-[(4-phenoxybenzoyl)-[(5R)-3,3,5-trimethylcyclohexyl]amino]-1,3-thiazole-4-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]+	465.18425	210.9
[M+Na]+	487.16619	214.5
[M-H]-	463.16969	221.7
[M+NH4]+	482.21079	220.8
[M+K]+	503.14013	210.7
[M+H-H2O]+	447.17423	201.5
[M+HCOO]-	509.17517	223.3
[M+CH3COO]-	523.19082	234.5
[M+Na-2H]-	485.15164	206.7
[M]+	464.17642	212.2
[M]-	464.17752	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.18425

210.9

[M+Na]+

487.16619

214.5

[M-H]-

463.16969

221.7

[M+NH4]+

482.21079

220.8

[M+K]+

503.14013

210.7

[M+H-H2O]+

447.17423

201.5

[M+HCOO]-

509.17517

223.3

[M+CH3COO]-

523.19082

234.5

[M+Na-2H]-

485.15164

206.7

[M]+

464.17642

212.2

[M]-

464.17752

212.2

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

2-[(4-phenoxy-benzoyl)-(3,3,5-trimethyl-cyclohexyl)-amino]-thiazole-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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