PubChemLite - Schembl30705135 (C20H25F3N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H25F3N2O2/c1-13(2)17-12-27-19-9-10-24(11-15(19)5-8-18(26)25(17)19)16-6-3-14(4-7-16)20(21,22)23/h3-4,6-7,13,15,17H,5,8-12H2,1-2H3/t15-,17-,19-/m1/s1

InChIKey

BQSXACGJKYDOJZ-SZVBFZGTSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[4-(trifluoromethyl)phenyl]-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]+	383.19408	192.8
[M+Na]+	405.17602	198.2
[M-H]-	381.17952	194.5
[M+NH4]+	400.22062	205.5
[M+K]+	421.14996	194.0
[M+H-H2O]+	365.18406	181.3
[M+HCOO]-	427.18500	197.9
[M+CH3COO]-	441.20065	218.9
[M+Na-2H]-	403.16147	190.7
[M]+	382.18625	184.6
[M]-	382.18735	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.19408

192.8

[M+Na]+

405.17602

198.2

[M-H]-

381.17952

194.5

[M+NH4]+

400.22062

205.5

[M+K]+

421.14996

194.0

[M+H-H2O]+

365.18406

181.3

[M+HCOO]-

427.18500

197.9

[M+CH3COO]-

441.20065

218.9

[M+Na-2H]-

403.16147

190.7

[M]+

382.18625

184.6

[M]-

382.18735

184.6

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

Schembl30705135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe