PubChemLite - Schembl30705173 (C25H35F3N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H]1C[C@@H]2CN(CC[C@]23N(C1=O)[C@H](CO3)C(C)C)CC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C25H35F3N2O2/c1-16(2)11-19-12-21-14-29(13-18-5-7-20(8-6-18)25(26,27)28)10-9-24(21)30(23(19)31)22(15-32-24)17(3)4/h5-8,16-17,19,21-22H,9-15H2,1-4H3/t19-,21-,22-,24-/m1/s1

InChIKey

FWQPOYLYVZGQMY-VDEHWKIFSA-N

Compound name

(3S,6R,7aR,11aR)-6-(2-methylpropyl)-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]+	453.27236	214.6
[M+Na]+	475.25430	218.3
[M-H]-	451.25780	215.7
[M+NH4]+	470.29890	224.5
[M+K]+	491.22824	213.6
[M+H-H2O]+	435.26234	202.9
[M+HCOO]-	497.26328	216.9
[M+CH3COO]-	511.27893	235.6
[M+Na-2H]-	473.23975	208.3
[M]+	452.26453	207.8
[M]-	452.26563	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.27236

214.6

[M+Na]+

475.25430

218.3

[M-H]-

451.25780

215.7

[M+NH4]+

470.29890

224.5

[M+K]+

491.22824

213.6

[M+H-H2O]+

435.26234

202.9

[M+HCOO]-

497.26328

216.9

[M+CH3COO]-

511.27893

235.6

[M+Na-2H]-

473.23975

208.3

[M]+

452.26453

207.8

[M]-

452.26563

207.8

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

Schembl30705173

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe