CID 15954225

Chembl2260872

Structural Information

Molecular Formula
C40H39ClF2N8O7
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(C(C3)C)CN4C5=C(C=C(C=C5)Cl)/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/C40H39ClF2N8O7/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
NPJAUZBKKKFYHB-CXPAJFSZSA-N
Compound name
7-[4-[[(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-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

3
References

0
Patents

816.2598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.26708 252.1
[M+Na]+ 839.24902 261.7
[M-H]- 815.25252 245.5
[M+NH4]+ 834.29362 253.9
[M+K]+ 855.22296 245.0
[M+H-H2O]+ 799.25706 234.5
[M+HCOO]- 861.25800 255.3
[M+CH3COO]- 875.27365 258.7
[M+Na-2H]- 837.23447 261.2
[M]+ 816.25925 276.2
[M]- 816.26035 276.2
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.