CID 16729703

7-[4-[[(3z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-2-oxo-indolin-1-yl]methyl]-3-methyl-piperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C41H39F3N8O7
SMILES
CC1CN(CCN1CN2C3=C(C=C(C=C3)F)/C(=N/C4=NC=C(C(=N4)N)CC5=CC(=C(C(=C5)OC)OC)OC)/C2=O)C6=C(C=C7C(=C6F)N(C=C(C7=O)C(=O)O)C8CC8)F
InChI
InChI=1S/C41H39F3N8O7/c1-20-17-49(35-28(43)15-26-34(32(35)44)51(24-6-7-24)18-27(36(26)53)40(55)56)9-10-50(20)19-52-29-8-5-23(42)14-25(29)33(39(52)54)47-41-46-16-22(38(45)48-41)11-21-12-30(57-2)37(59-4)31(13-21)58-3/h5,8,12-16,18,20,24H,6-7,9-11,17,19H2,1-4H3,(H,55,56)(H2,45,46,48)/b47-33-
InChIKey
XPXNFBFSTBWFHE-GYHSTGKTSA-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]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

812.28937 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.29665 251.1
[M+Na]+ 835.27859 262.5
[M-H]- 811.28209 245.3
[M+NH4]+ 830.32319 253.4
[M+K]+ 851.25253 245.5
[M+H-H2O]+ 795.28663 231.4
[M+HCOO]- 857.28757 254.9
[M+CH3COO]- 871.30322 258.2
[M+Na-2H]- 833.26404 260.8
[M]+ 812.28882 274.7
[M]- 812.28992 274.7
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.