CID 9567538

Chembl1096327

Structural Information

Molecular Formula
C40H39F3N8O7
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(C(C3)C)CN4C5=C(C=C(C=C5)F)/C(=N/C6=NC=C(C(=N6)N)CC7=CC(=C(C(=C7)OC)OC)OC)/C4=O)F)C(=O)O
InChI
InChI=1S/C40H39F3N8O7/c1-6-48-18-26(39(54)55)35(52)25-15-27(42)34(31(43)33(25)48)49-9-10-50(20(2)17-49)19-51-28-8-7-23(41)14-24(28)32(38(51)53)46-40-45-16-22(37(44)47-40)11-21-12-29(56-3)36(58-5)30(13-21)57-4/h7-8,12-16,18,20H,6,9-11,17,19H2,1-5H3,(H,54,55)(H2,44,45,47)/b46-32-
InChIKey
KYMPRCOFSKKBNA-CXPAJFSZSA-N
Compound name
7-[4-[[(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

800.28937 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.29665 266.3
[M+Na]+ 823.27859 275.5
[M-H]- 799.28209 259.4
[M+NH4]+ 818.32319 267.8
[M+K]+ 839.25253 258.7
[M+H-H2O]+ 783.28663 248.1
[M+HCOO]- 845.28757 268.9
[M+CH3COO]- 859.30322 272.0
[M+Na-2H]- 821.26404 273.7
[M]+ 800.28882 290.3
[M]- 800.28992 290.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.