PubChemLite - Schembl30705097 (C24H28F3N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC(=NC5=CC=CC=C54)C(F)(F)F

InChI

InChI=1S/C24H28F3N3O2/c1-15(2)20-14-32-23-9-10-29(13-17(23)7-8-22(31)30(20)23)12-16-11-21(24(25,26)27)28-19-6-4-3-5-18(16)19/h3-6,11,15,17,20H,7-10,12-14H2,1-2H3/t17-,20-,23-/m1/s1

InChIKey

YUGAQFNWGZGDBQ-HCLVMJGWSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[[2-(trifluoromethyl)quinolin-4-yl]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]+	448.22063	212.2
[M+Na]+	470.20257	217.8
[M-H]-	446.20607	213.2
[M+NH4]+	465.24717	221.6
[M+K]+	486.17651	211.8
[M+H-H2O]+	430.21061	198.3
[M+HCOO]-	492.21155	214.0
[M+CH3COO]-	506.22720	217.2
[M+Na-2H]-	468.18802	209.3
[M]+	447.21280	204.9
[M]-	447.21390	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.22063

212.2

[M+Na]+

470.20257

217.8

[M-H]-

446.20607

213.2

[M+NH4]+

465.24717

221.6

[M+K]+

486.17651

211.8

[M+H-H2O]+

430.21061

198.3

[M+HCOO]-

492.21155

214.0

[M+CH3COO]-

506.22720

217.2

[M+Na-2H]-

468.18802

209.3

[M]+

447.21280

204.9

[M]-

447.21390

204.9

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

Schembl30705097

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe