CID 10010208

Chembl231239

Structural Information

Molecular Formula
C39H41FN8O6
SMILES
CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)CC4=CC=C(C=C4)CN5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F)C(=O)O
InChI
InChI=1S/C39H41FN8O6/c1-2-45-22-29(37(51)52)35(50)28-19-41-39(42-36(28)45)47-15-11-44(12-16-47)21-25-5-3-24(4-6-25)20-43-9-13-46(14-10-43)33-18-32-27(17-31(33)40)34(49)30(38(53)54)23-48(32)26-7-8-26/h3-6,17-19,22-23,26H,2,7-16,20-21H2,1H3,(H,51,52)(H,53,54)
InChIKey
HEBUPDBXTNKDSX-UHFFFAOYSA-N
Compound name
2-[4-[[4-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

736.3133 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.32058 290.4
[M+Na]+ 759.30252 294.7
[M-H]- 735.30602 294.1
[M+NH4]+ 754.34712 272.0
[M+K]+ 775.27646 282.4
[M+H-H2O]+ 719.31056 272.7
[M+HCOO]- 781.31150 286.3
[M+CH3COO]- 795.32715 286.3
[M+Na-2H]- 757.28797 281.4
[M]+ 736.31275 287.5
[M]- 736.31385 287.5
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.