PubChemLite - Goxalapladib (C40H39F5N4O3)

Structural Information

Molecular Formula

SMILES

COCCN1CCC(CC1)N(CC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C(=O)CN4C(=CC(=O)C5=C4N=CC=C5)CCC6=C(C(=CC=C6)F)F

InChI

InChI=1S/C40H39F5N4O3/c1-52-23-22-47-20-17-32(18-21-47)48(25-27-7-9-28(10-8-27)29-11-14-31(15-12-29)40(43,44)45)37(51)26-49-33(16-13-30-4-2-6-35(41)38(30)42)24-36(50)34-5-3-19-46-39(34)49/h2-12,14-15,19,24,32H,13,16-18,20-23,25-26H2,1H3

InChIKey

OBJKLVFDRLAGJI-UHFFFAOYSA-N

Compound name

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

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]+	719.30153	281.1
[M+Na]+	741.28347	283.8
[M-H]-	717.28697	285.7
[M+NH4]+	736.32807	273.8
[M+K]+	757.25741	273.9
[M+H-H2O]+	701.29151	258.5
[M+HCOO]-	763.29245	284.1
[M+CH3COO]-	777.30810	285.6
[M+Na-2H]-	739.26892	273.7
[M]+	718.29370	275.7
[M]-	718.29480	275.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.30153

281.1

[M+Na]+

741.28347

283.8

[M-H]-

717.28697

285.7

[M+NH4]+

736.32807

273.8

[M+K]+

757.25741

273.9

[M+H-H2O]+

701.29151

258.5

[M+HCOO]-

763.29245

284.1

[M+CH3COO]-

777.30810

285.6

[M+Na-2H]-

739.26892

273.7

[M]+

718.29370

275.7

[M]-

718.29480

275.7

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

Goxalapladib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe