PubChemLite - Schembl30705157 (C21H26F4N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26F4N2O2/c1-13(2)18-12-29-20-7-8-26(11-16(20)9-17(22)19(28)27(18)20)10-14-3-5-15(6-4-14)21(23,24)25/h3-6,13,16-18H,7-12H2,1-2H3/t16-,17?,18-,20-/m1/s1

InChIKey

HXVOANYEBJOVKO-FQDMNKGJSA-N

Compound name

(3S,7aR,11aR)-6-fluoro-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]+	415.20033	201.1
[M+Na]+	437.18227	207.0
[M-H]-	413.18577	201.6
[M+NH4]+	432.22687	212.7
[M+K]+	453.15621	202.1
[M+H-H2O]+	397.19031	188.7
[M+HCOO]-	459.19125	204.7
[M+CH3COO]-	473.20690	225.8
[M+Na-2H]-	435.16772	197.1
[M]+	414.19250	192.5
[M]-	414.19360	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.20033

201.1

[M+Na]+

437.18227

207.0

[M-H]-

413.18577

201.6

[M+NH4]+

432.22687

212.7

[M+K]+

453.15621

202.1

[M+H-H2O]+

397.19031

188.7

[M+HCOO]-

459.19125

204.7

[M+CH3COO]-

473.20690

225.8

[M+Na-2H]-

435.16772

197.1

[M]+

414.19250

192.5

[M]-

414.19360

192.5

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

Schembl30705157

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe