CID 16729702

Chembl1095657

Structural Information

Molecular Formula
C43H45FN8O8
SMILES
CC1CN(CCN1CN2C3=C(C=C(C=C3)C)/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/C43H45FN8O8/c1-22-7-10-31-27(13-22)34(47-43-46-18-25(40(45)48-43)14-24-15-32(57-3)38(59-5)33(16-24)58-4)41(54)52(31)21-50-12-11-49(19-23(50)2)36-30(44)17-28-35(39(36)60-6)51(26-8-9-26)20-29(37(28)53)42(55)56/h7,10,13,15-18,20,23,26H,8-9,11-12,14,19,21H2,1-6H3,(H,55,56)(H2,45,46,48)/b47-34-
InChIKey
NHCUXJRKHNNCLI-UAAFHFPPSA-N
Compound name
7-[4-[[(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-methyl-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

3
References

0
Patents

820.3344 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.34168 251.0
[M+Na]+ 843.32362 262.3
[M-H]- 819.32712 245.2
[M+NH4]+ 838.36822 253.3
[M+K]+ 859.29756 245.2
[M+H-H2O]+ 803.33166 231.4
[M+HCOO]- 865.33260 254.7
[M+CH3COO]- 879.34825 258.0
[M+Na-2H]- 841.30907 260.8
[M]+ 820.33385 274.2
[M]- 820.33495 274.2
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.