PubChemLite - Chembl5201484 (C21H27F3N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27F3N2O2/c1-14(2)18-13-28-20-9-10-25(12-17(20)7-8-19(27)26(18)20)11-15-3-5-16(6-4-15)21(22,23)24/h3-6,14,17-18H,7-13H2,1-2H3/t17-,18-,20-/m1/s1

InChIKey

PAMPCWHQTAFLOF-QWFCFKBJSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-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]+	397.20973	197.3
[M+Na]+	419.19167	202.3
[M-H]-	395.19517	198.8
[M+NH4]+	414.23627	209.4
[M+K]+	435.16561	197.8
[M+H-H2O]+	379.19971	185.6
[M+HCOO]-	441.20065	202.1
[M+CH3COO]-	455.21630	221.8
[M+Na-2H]-	417.17712	194.6
[M]+	396.20190	189.4
[M]-	396.20300	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.20973

197.3

[M+Na]+

419.19167

202.3

[M-H]-

395.19517

198.8

[M+NH4]+

414.23627

209.4

[M+K]+

435.16561

197.8

[M+H-H2O]+

379.19971

185.6

[M+HCOO]-

441.20065

202.1

[M+CH3COO]-

455.21630

221.8

[M+Na-2H]-

417.17712

194.6

[M]+

396.20190

189.4

[M]-

396.20300

189.4

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

Chembl5201484

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe