CID 11686305

Goxalapladib

Structural Information

Molecular Formula
C40H39F5N4O3
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

compound 2d structure
1
Annotation Hits

0
References

55
Patents

718.29425 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.30153 253.9
[M+Na]+ 741.28347 262.2
[M+NH4]+ 736.32807 254.2
[M+K]+ 757.25741 254.8
[M-H]- 717.28697 254.6
[M+Na-2H]- 739.26892 257.7
[M]+ 718.29370 254.9
[M]- 718.29480 254.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe