PubChemLite - Schembl30705123 (C22H29F3N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2C[C@H](CC3)NCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C22H29F3N2O2/c1-14(2)19-13-29-21-10-9-18(11-17(21)7-8-20(28)27(19)21)26-12-15-3-5-16(6-4-15)22(23,24)25/h3-6,14,17-19,26H,7-13H2,1-2H3/t17-,18+,19-,21-/m1/s1

InChIKey

MJTVNKISDHCNSF-RCLSDMTESA-N

Compound name

(3S,7aR,9S,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methylamino]-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-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	199.8
[M+Na]+	433.20732	203.5
[M-H]-	409.21082	202.3
[M+NH4]+	428.25192	212.4
[M+K]+	449.18126	199.0
[M+H-H2O]+	393.21536	188.8
[M+HCOO]-	455.21630	206.6
[M+CH3COO]-	469.23195	227.2
[M+Na-2H]-	431.19277	197.7
[M]+	410.21755	191.2
[M]-	410.21865	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.22538

199.8

[M+Na]+

433.20732

203.5

[M-H]-

409.21082

202.3

[M+NH4]+

428.25192

212.4

[M+K]+

449.18126

199.0

[M+H-H2O]+

393.21536

188.8

[M+HCOO]-

455.21630

206.6

[M+CH3COO]-

469.23195

227.2

[M+Na-2H]-

431.19277

197.7

[M]+

410.21755

191.2

[M]-

410.21865

191.2

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

Schembl30705123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe