CID 16729701

Chembl1095656

Structural Information

Molecular Formula
C41H42F2N8O7
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(C(C3)C)CN4C5=C(C=C(C=C5)C)/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/C41H42F2N8O7/c1-7-48-19-27(40(54)55)36(52)26-16-28(42)35(32(43)34(26)48)49-10-11-50(22(3)18-49)20-51-29-9-8-21(2)12-25(29)33(39(51)53)46-41-45-17-24(38(44)47-41)13-23-14-30(56-4)37(58-6)31(15-23)57-5/h8-9,12,14-17,19,22H,7,10-11,13,18,20H2,1-6H3,(H,54,55)(H2,44,45,47)/b46-33-
InChIKey
SCGPUGKCHNWXQR-QQUIVGOHSA-N
Compound name
7-[4-[[(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-methyl-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

796.31445 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.32173 265.1
[M+Na]+ 819.30367 274.4
[M-H]- 795.30717 258.3
[M+NH4]+ 814.34827 266.7
[M+K]+ 835.27761 257.6
[M+H-H2O]+ 779.31171 246.9
[M+HCOO]- 841.31265 267.9
[M+CH3COO]- 855.32830 270.9
[M+Na-2H]- 817.28912 272.8
[M]+ 796.31390 289.3
[M]- 796.31500 289.3
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.