PubChemLite - Schembl30705139 (C22H26F6N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H26F6N2O2/c1-13(2)18-12-32-20-7-8-29(11-16(20)5-6-19(31)30(18)20)10-14-3-4-15(21(23,24)25)9-17(14)22(26,27)28/h3-4,9,13,16,18H,5-8,10-12H2,1-2H3/t16-,18-,20-/m1/s1

InChIKey

UIZAFDGCVCXXCI-YVWKXTFCSA-N

Compound name

(3S,7aR,11aR)-9-[[2,4-bis(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]+	465.19713	212.3
[M+Na]+	487.17907	218.5
[M-H]-	463.18257	210.4
[M+NH4]+	482.22367	221.9
[M+K]+	503.15301	213.2
[M+H-H2O]+	447.18711	198.9
[M+HCOO]-	509.18805	212.0
[M+CH3COO]-	523.20370	233.9
[M+Na-2H]-	485.16452	208.1
[M]+	464.18930	201.2
[M]-	464.19040	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.19713

212.3

[M+Na]+

487.17907

218.5

[M-H]-

463.18257

210.4

[M+NH4]+

482.22367

221.9

[M+K]+

503.15301

213.2

[M+H-H2O]+

447.18711

198.9

[M+HCOO]-

509.18805

212.0

[M+CH3COO]-

523.20370

233.9

[M+Na-2H]-

485.16452

208.1

[M]+

464.18930

201.2

[M]-

464.19040

201.2

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

Schembl30705139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe