CID 9567536

Chembl1096325

Structural Information

Molecular Formula
C39H38F2N8O7
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)F)/C(=N/C6=NC=C(C(=N6)N)CC7=CC(=C(C(=C7)OC)OC)OC)/C4=O)F)C(=O)O
InChI
InChI=1S/C39H38F2N8O7/c1-5-47-19-26(38(52)53)34(50)25-16-27(41)30(17-29(25)47)48-10-8-46(9-11-48)20-49-28-7-6-23(40)15-24(28)33(37(49)51)44-39-43-18-22(36(42)45-39)12-21-13-31(54-2)35(56-4)32(14-21)55-3/h6-7,13-19H,5,8-12,20H2,1-4H3,(H,52,53)(H2,42,43,45)/b44-33-
InChIKey
MTYUKHFGKHPDAJ-SWYSEXKRSA-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]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

768.28314 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.29042 287.6
[M+Na]+ 791.27236 292.6
[M-H]- 767.27586 295.0
[M+NH4]+ 786.31696 277.0
[M+K]+ 807.24630 285.5
[M+H-H2O]+ 751.28040 269.3
[M+HCOO]- 813.28134 291.2
[M+CH3COO]- 827.29699 287.0
[M+Na-2H]- 789.25781 264.3
[M]+ 768.28259 280.9
[M]- 768.28369 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.