PubChemLite - Schembl30705175 (C22H29F3N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C22H29F3N2O2/c1-15(2)19-14-29-21-10-12-26(13-18(21)7-8-20(28)27(19)21)11-9-16-3-5-17(6-4-16)22(23,24)25/h3-6,15,18-19H,7-14H2,1-2H3/t18-,19-,21-/m1/s1

InChIKey

GZEMKRFGBAIHNP-SFHLNBCPSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[2-[4-(trifluoromethyl)phenyl]ethyl]-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]+	411.22538	201.8
[M+Na]+	433.20732	206.3
[M-H]-	409.21082	203.1
[M+NH4]+	428.25192	213.3
[M+K]+	449.18126	201.6
[M+H-H2O]+	393.21536	189.9
[M+HCOO]-	455.21630	206.2
[M+CH3COO]-	469.23195	224.7
[M+Na-2H]-	431.19277	198.6
[M]+	410.21755	194.2
[M]-	410.21865	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.22538

201.8

[M+Na]+

433.20732

206.3

[M-H]-

409.21082

203.1

[M+NH4]+

428.25192

213.3

[M+K]+

449.18126

201.6

[M+H-H2O]+

393.21536

189.9

[M+HCOO]-

455.21630

206.2

[M+CH3COO]-

469.23195

224.7

[M+Na-2H]-

431.19277

198.6

[M]+

410.21755

194.2

[M]-

410.21865

194.2

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

Schembl30705175

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe