PubChemLite - Chembl372685 (C24H24F3NO4)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)CCC(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3C(F)(F)F)/C(=O)O

InChI

InChI=1S/C24H24F3NO4/c25-24(26,27)19-7-3-4-8-21(19)32-18-12-9-17(10-13-18)15-20(23(30)31)28-22(29)14-11-16-5-1-2-6-16/h3-4,7-10,12-13,15-16H,1-2,5-6,11,14H2,(H,28,29)(H,30,31)/b20-15-

InChIKey

WHOTVOLJURNCHQ-HKWRFOASSA-N

Compound name

(Z)-2-(3-cyclopentylpropanoylamino)-3-[4-[2-(trifluoromethyl)phenoxy]phenyl]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]+	448.17302	204.6
[M+Na]+	470.15496	206.5
[M-H]-	446.15846	207.7
[M+NH4]+	465.19956	213.1
[M+K]+	486.12890	201.3
[M+H-H2O]+	430.16300	193.4
[M+HCOO]-	492.16394	217.8
[M+CH3COO]-	506.17959	228.1
[M+Na-2H]-	468.14041	200.0
[M]+	447.16519	198.4
[M]-	447.16629	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.17302

204.6

[M+Na]+

470.15496

206.5

[M-H]-

446.15846

207.7

[M+NH4]+

465.19956

213.1

[M+K]+

486.12890

201.3

[M+H-H2O]+

430.16300

193.4

[M+HCOO]-

492.16394

217.8

[M+CH3COO]-

506.17959

228.1

[M+Na-2H]-

468.14041

200.0

[M]+

447.16519

198.4

[M]-

447.16629

198.4

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

Chembl372685

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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