CID 15958427

3-quinolinecarboxylic acid, 7-[4-[[(3z)-3-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-2-pyrimidinyl]imino]-5-bromo-2,3-dihydro-2-oxo-1h-indol-1-yl]methyl]-3-methyl-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-

Structural Information

Molecular Formula
C42H42BrFN8O8
SMILES
CC1CN(CCN1CN2C3=C(C=C(C=C3)Br)/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/C42H42BrFN8O8/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
LUVIHZGXICIVOF-GYHSTGKTSA-N
Compound name
7-[4-[[(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-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

884.2293 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.23658 258.1
[M+Na]+ 907.21852 268.5
[M-H]- 883.22202 252.6
[M+NH4]+ 902.26312 260.1
[M+K]+ 923.19246 252.5
[M+H-H2O]+ 867.22656 239.6
[M+HCOO]- 929.22750 261.4
[M+CH3COO]- 943.24315 264.4
[M+Na-2H]- 905.20397 267.1
[M]+ 884.22875 278.8
[M]- 884.22985 278.8
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.