PubChemLite - Schembl30705153 (C24H31F3N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)C(=O)CCCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C24H31F3N2O3/c1-16(2)20-15-32-23-12-13-28(14-19(23)10-11-22(31)29(20)23)21(30)5-3-4-17-6-8-18(9-7-17)24(25,26)27/h6-9,16,19-20H,3-5,10-15H2,1-2H3/t19-,20-,23-/m1/s1

InChIKey

AODNKEPUBRANIS-TXTKFYIRSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[4-[4-(trifluoromethyl)phenyl]butanoyl]-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]+	453.23595	211.8
[M+Na]+	475.21789	215.2
[M-H]-	451.22139	212.8
[M+NH4]+	470.26249	221.4
[M+K]+	491.19183	210.9
[M+H-H2O]+	435.22593	200.0
[M+HCOO]-	497.22687	214.9
[M+CH3COO]-	511.24252	232.3
[M+Na-2H]-	473.20334	207.0
[M]+	452.22812	205.0
[M]-	452.22922	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.23595

211.8

[M+Na]+

475.21789

215.2

[M-H]-

451.22139

212.8

[M+NH4]+

470.26249

221.4

[M+K]+

491.19183

210.9

[M+H-H2O]+

435.22593

200.0

[M+HCOO]-

497.22687

214.9

[M+CH3COO]-

511.24252

232.3

[M+Na-2H]-

473.20334

207.0

[M]+

452.22812

205.0

[M]-

452.22922

205.0

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

Schembl30705153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe