CID 10327813

Chembl296393

Structural Information

Molecular Formula
C42H42F2N6O6
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CC5=CC=C(C=C5)CN6CCN(CC6)C7=C(C=C8C(=C7)N(C=C(C8=O)C(=O)O)C9CC9)F)F)C(=O)O
InChI
InChI=1S/C42H42F2N6O6/c43-33-17-29-35(49(27-5-6-27)23-31(39(29)51)41(53)54)19-37(33)47-13-9-45(10-14-47)21-25-1-2-26(4-3-25)22-46-11-15-48(16-12-46)38-20-36-30(18-34(38)44)40(52)32(42(55)56)24-50(36)28-7-8-28/h1-4,17-20,23-24,27-28H,5-16,21-22H2,(H,53,54)(H,55,56)
InChIKey
VUCRKDFWPYSLHR-UHFFFAOYSA-N
Compound name
7-[4-[[4-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

764.3134 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.32068 283.7
[M+Na]+ 787.30262 286.3
[M-H]- 763.30612 288.5
[M+NH4]+ 782.34722 264.2
[M+K]+ 803.27656 276.2
[M+H-H2O]+ 747.31066 269.3
[M+HCOO]- 809.31160 280.8
[M+CH3COO]- 823.32725 278.8
[M+Na-2H]- 785.28807 271.6
[M]+ 764.31285 280.9
[M]- 764.31395 280.9
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.