CID 9567684

Chembl4470411

Structural Information

Molecular Formula
C42H42F2N8O8
SMILES
CC1CN(CCN1CN2C3=C(C=C(C=C3)F)/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/C42H42F2N8O8/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
VBDSJLHZQMUOLC-GYHSTGKTSA-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

824.3094 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.31668 252.0
[M+Na]+ 847.29862 263.3
[M-H]- 823.30212 246.2
[M+NH4]+ 842.34322 254.3
[M+K]+ 863.27256 246.2
[M+H-H2O]+ 807.30666 232.4
[M+HCOO]- 869.30760 255.7
[M+CH3COO]- 883.32325 259.0
[M+Na-2H]- 845.28407 261.7
[M]+ 824.30885 275.1
[M]- 824.30995 275.1
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.