PubChemLite - Schembl31732109 (C20H23F3N2O2)

Structural Information

Molecular Formula

SMILES

C=C[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C20H23F3N2O2/c1-2-17-13-27-19-9-10-24(12-16(19)7-8-18(26)25(17)19)11-14-3-5-15(6-4-14)20(21,22)23/h2-6,16-17H,1,7-13H2/t16-,17+,19-/m1/s1

InChIKey

JCUPDMKLRYLUKP-ZIFCJYIRSA-N

Compound name

(3S,7aR,11aR)-3-ethenyl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-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]+	381.17845	192.2
[M+Na]+	403.16039	198.2
[M-H]-	379.16389	193.8
[M+NH4]+	398.20499	205.0
[M+K]+	419.13433	192.8
[M+H-H2O]+	363.16843	180.4
[M+HCOO]-	425.16937	198.6
[M+CH3COO]-	439.18502	217.3
[M+Na-2H]-	401.14584	191.1
[M]+	380.17062	183.9
[M]-	380.17172	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.17845

192.2

[M+Na]+

403.16039

198.2

[M-H]-

379.16389

193.8

[M+NH4]+

398.20499

205.0

[M+K]+

419.13433

192.8

[M+H-H2O]+

363.16843

180.4

[M+HCOO]-

425.16937

198.6

[M+CH3COO]-

439.18502

217.3

[M+Na-2H]-

401.14584

191.1

[M]+

380.17062

183.9

[M]-

380.17172

183.9

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

Schembl31732109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe