CID 15954224

Nsc728483

Structural Information

Molecular Formula
C40H39BrF2N8O7
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(C(C3)C)CN4C5=C(C=C(C=C5)Br)/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/C40H39BrF2N8O7/c1-6-48-18-26(39(54)55)35(52)25-15-27(42)34(31(43)33(25)48)49-9-10-50(20(2)17-49)19-51-28-8-7-23(41)14-24(28)32(38(51)53)46-40-45-16-22(37(44)47-40)11-21-12-29(56-3)36(58-5)30(13-21)57-4/h7-8,12-16,18,20H,6,9-11,17,19H2,1-5H3,(H,54,55)(H2,44,45,47)/b46-32-
InChIKey
RVVPNAFTUOKCEB-CXPAJFSZSA-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-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

860.2093 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.21658 271.4
[M+Na]+ 883.19852 280.0
[M-H]- 859.20202 265.0
[M+NH4]+ 878.24312 272.7
[M+K]+ 899.17246 264.1
[M+H-H2O]+ 843.20656 254.2
[M+HCOO]- 905.20750 273.7
[M+CH3COO]- 919.22315 276.6
[M+Na-2H]- 881.18397 278.4
[M]+ 860.20875 293.0
[M]- 860.20985 293.0
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.