PubChemLite - Schembl30705094 (C21H26ClF3N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26ClF3N2O2/c1-13(2)18-12-29-20-7-8-26(11-15(20)4-6-19(28)27(18)20)10-14-3-5-17(22)16(9-14)21(23,24)25/h3,5,9,13,15,18H,4,6-8,10-12H2,1-2H3/t15-,18-,20-/m1/s1

InChIKey

VPLPIPJIWUTORP-XFQXTVEOSA-N

Compound name

(3S,7aR,11aR)-9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-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]+	431.17076	203.5
[M+Na]+	453.15270	210.0
[M-H]-	429.15620	205.1
[M+NH4]+	448.19730	215.4
[M+K]+	469.12664	204.2
[M+H-H2O]+	413.16074	192.3
[M+HCOO]-	475.16168	203.7
[M+CH3COO]-	489.17733	226.5
[M+Na-2H]-	451.13815	199.8
[M]+	430.16293	198.3
[M]-	430.16403	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.17076

203.5

[M+Na]+

453.15270

210.0

[M-H]-

429.15620

205.1

[M+NH4]+

448.19730

215.4

[M+K]+

469.12664

204.2

[M+H-H2O]+

413.16074

192.3

[M+HCOO]-

475.16168

203.7

[M+CH3COO]-

489.17733

226.5

[M+Na-2H]-

451.13815

199.8

[M]+

430.16293

198.3

[M]-

430.16403

198.3

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

Schembl30705094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe