PubChemLite - Chembl5186518 (C21H27F3N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27F3N2O3/c1-14(2)18-13-28-20-9-10-25(12-16(20)5-8-19(27)26(18)20)11-15-3-6-17(7-4-15)29-21(22,23)24/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3/t16-,18-,20-/m1/s1

InChIKey

NELFXUPMACHOGC-YVWKXTFCSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[[4-(trifluoromethoxy)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]+	413.20468	199.9
[M+Na]+	435.18662	204.7
[M-H]-	411.19012	201.4
[M+NH4]+	430.23122	211.3
[M+K]+	451.16056	200.9
[M+H-H2O]+	395.19466	188.2
[M+HCOO]-	457.19560	204.9
[M+CH3COO]-	471.21125	224.0
[M+Na-2H]-	433.17207	197.6
[M]+	412.19685	193.5
[M]-	412.19795	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.20468

199.9

[M+Na]+

435.18662

204.7

[M-H]-

411.19012

201.4

[M+NH4]+

430.23122

211.3

[M+K]+

451.16056

200.9

[M+H-H2O]+

395.19466

188.2

[M+HCOO]-

457.19560

204.9

[M+CH3COO]-

471.21125

224.0

[M+Na-2H]-

433.17207

197.6

[M]+

412.19685

193.5

[M]-

412.19795

193.5

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

Chembl5186518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe