PubChemLite - Chembl425704 (C24H21F3N2O5S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N(C2=NC=C(S2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC(=CC=C4)OC(F)(F)F

InChI

InChI=1S/C24H21F3N2O5S/c25-24(26,27)34-19-8-4-7-18(13-19)33-17-11-9-15(10-12-17)21(30)29(16-5-2-1-3-6-16)23-28-14-20(35-23)22(31)32/h4,7-14,16H,1-3,5-6H2,(H,31,32)

InChIKey

HLWWYETYCRDDRY-UHFFFAOYSA-N

Compound name

2-[cyclohexyl-[4-[3-(trifluoromethoxy)phenoxy]benzoyl]amino]-1,3-thiazole-5-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]+	507.11962	212.9
[M+Na]+	529.10156	215.7
[M-H]-	505.10506	219.5
[M+NH4]+	524.14616	218.5
[M+K]+	545.07550	211.8
[M+H-H2O]+	489.10960	200.6
[M+HCOO]-	551.11054	221.5
[M+CH3COO]-	565.12619	237.6
[M+Na-2H]-	527.08701	208.9
[M]+	506.11179	210.6
[M]-	506.11289	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.11962

212.9

[M+Na]+

529.10156

215.7

[M-H]-

505.10506

219.5

[M+NH4]+

524.14616

218.5

[M+K]+

545.07550

211.8

[M+H-H2O]+

489.10960

200.6

[M+HCOO]-

551.11054

221.5

[M+CH3COO]-

565.12619

237.6

[M+Na-2H]-

527.08701

208.9

[M]+

506.11179

210.6

[M]-

506.11289

210.6

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

Chembl425704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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