PubChemLite - Schembl26933935 (C20H25F3N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H25F3N2O2/c1-13(2)16-12-27-19-9-10-24(17(19)7-8-18(26)25(16)19)11-14-3-5-15(6-4-14)20(21,22)23/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17+,19-/m1/s1

InChIKey

OVXPXRILULXSKO-ZIFCJYIRSA-N

Compound name

(1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-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	191.5
[M+Na]+	405.17602	197.7
[M-H]-	381.17952	194.0
[M+NH4]+	400.22062	206.3
[M+K]+	421.14996	193.6
[M+H-H2O]+	365.18406	181.6
[M+HCOO]-	427.18500	199.1
[M+CH3COO]-	441.20065	218.4
[M+Na-2H]-	403.16147	187.9
[M]+	382.18625	185.8
[M]-	382.18735	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.19408

191.5

[M+Na]+

405.17602

197.7

[M-H]-

381.17952

194.0

[M+NH4]+

400.22062

206.3

[M+K]+

421.14996

193.6

[M+H-H2O]+

365.18406

181.6

[M+HCOO]-

427.18500

199.1

[M+CH3COO]-

441.20065

218.4

[M+Na-2H]-

403.16147

187.9

[M]+

382.18625

185.8

[M]-

382.18735

185.8

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

Schembl26933935

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe