PubChemLite - 335665-84-4 (C23H23F4NO3)

Structural Information

Molecular Formula

SMILES

CCC1=C(NC(=O)C(=C1)[C@@](C#CC2CC2)(C(F)(F)F)OCC3=C(C=CC=C3F)OC)C

InChI

InChI=1S/C23H23F4NO3/c1-4-16-12-18(21(29)28-14(16)2)22(23(25,26)27,11-10-15-8-9-15)31-13-17-19(24)6-5-7-20(17)30-3/h5-7,12,15H,4,8-9,13H2,1-3H3,(H,28,29)/t22-/m0/s1

InChIKey

OFTSPHWPCJFQCN-QFIPXVFZSA-N

Compound name

3-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]but-3-yn-2-yl]-5-ethyl-6-methyl-1H-pyridin-2-one

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]+	438.16868	191.3
[M+Na]+	460.15062	206.2
[M-H]-	436.15412	193.1
[M+NH4]+	455.19522	195.6
[M+K]+	476.12456	195.2
[M+H-H2O]+	420.15866	176.6
[M+HCOO]-	482.15960	200.8
[M+CH3COO]-	496.17525	231.2
[M+Na-2H]-	458.13607	191.6
[M]+	437.16085	188.1
[M]-	437.16195	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.16868

191.3

[M+Na]+

460.15062

206.2

[M-H]-

436.15412

193.1

[M+NH4]+

455.19522

195.6

[M+K]+

476.12456

195.2

[M+H-H2O]+

420.15866

176.6

[M+HCOO]-

482.15960

200.8

[M+CH3COO]-

496.17525

231.2

[M+Na-2H]-

458.13607

191.6

[M]+

437.16085

188.1

[M]-

437.16195

188.1

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

335665-84-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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