CID 15959226

Chembl4439035

Structural Information

Molecular Formula
C42H42ClFN8O8
SMILES
CC1CN(CCN1CN2C3=C(C=C(C=C3)Cl)/C(=N/C4=NC=C(C(=N4)N)CC5=CC(=C(C(=C5)OC)OC)OC)/C2=O)C6=C(C=C7C(=C6OC)N(C=C(C7=O)C(=O)O)C8CC8)F
InChI
InChI=1S/C42H42ClFN8O8/c1-21-18-49(35-29(44)16-27-34(38(35)60-5)51(25-7-8-25)19-28(36(27)53)41(55)56)10-11-50(21)20-52-30-9-6-24(43)15-26(30)33(40(52)54)47-42-46-17-23(39(45)48-42)12-22-13-31(57-2)37(59-4)32(14-22)58-3/h6,9,13-17,19,21,25H,7-8,10-12,18,20H2,1-5H3,(H,55,56)(H2,45,46,48)/b47-33-
InChIKey
IMZWWCASUDSXMN-GYHSTGKTSA-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

840.27985 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.28713 238.7
[M+Na]+ 863.26907 250.3
[M-H]- 839.27257 233.2
[M+NH4]+ 858.31367 241.3
[M+K]+ 879.24301 233.4
[M+H-H2O]+ 823.27711 219.7
[M+HCOO]- 885.27805 243.0
[M+CH3COO]- 899.29370 246.5
[M+Na-2H]- 861.25452 249.9
[M]+ 840.27930 261.9
[M]- 840.28040 261.9
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.