PubChemLite - 335665-88-8 (C24H26F3NO4)

Structural Information

Molecular Formula

SMILES

CCC1=C(NC(=O)C(=C1)[C@@](C#CC2CC2)(C(F)(F)F)OCC3=CC(=CC(=C3)OC)OC)C

InChI

InChI=1S/C24H26F3NO4/c1-5-18-12-21(22(29)28-15(18)2)23(24(25,26)27,9-8-16-6-7-16)32-14-17-10-19(30-3)13-20(11-17)31-4/h10-13,16H,5-7,14H2,1-4H3,(H,28,29)/t23-/m0/s1

InChIKey

OJWOUYDSORQFOY-QHCPKHFHSA-N

Compound name

3-[(2S)-4-cyclopropyl-2-[(3,5-dimethoxyphenyl)methoxy]-1,1,1-trifluorobut-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]+	450.18868	197.6
[M+Na]+	472.17062	211.9
[M-H]-	448.17412	200.4
[M+NH4]+	467.21522	201.4
[M+K]+	488.14456	201.6
[M+H-H2O]+	432.17866	183.5
[M+HCOO]-	494.17960	207.8
[M+CH3COO]-	508.19525	233.2
[M+Na-2H]-	470.15607	197.9
[M]+	449.18085	196.9
[M]-	449.18195	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.18868

197.6

[M+Na]+

472.17062

211.9

[M-H]-

448.17412

200.4

[M+NH4]+

467.21522

201.4

[M+K]+

488.14456

201.6

[M+H-H2O]+

432.17866

183.5

[M+HCOO]-

494.17960

207.8

[M+CH3COO]-

508.19525

233.2

[M+Na-2H]-

470.15607

197.9

[M]+

449.18085

196.9

[M]-

449.18195

196.9

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

335665-88-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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