CID 11964541

Chembl2260871

Structural Information

Molecular Formula
C40H38ClFN8O7
SMILES
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F
InChI
InChI=1S/C40H38ClFN8O7/c1-55-32-13-21(14-33(56-2)36(32)57-3)12-22-18-44-40(46-37(22)43)45-34-25-15-23(41)4-7-29(25)50(38(34)52)20-47-8-10-48(11-9-47)31-17-30-26(16-28(31)42)35(51)27(39(53)54)19-49(30)24-5-6-24/h4,7,13-19,24H,5-6,8-12,20H2,1-3H3,(H,53,54)(H2,43,44,46)/b45-34-
InChIKey
HDJUMCOZKYEHMY-MBLPBCRHSA-N
Compound name
7-[4-[[(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-2-oxoindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

796.2536 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.26088 289.2
[M+Na]+ 819.24282 295.4
[M-H]- 795.24632 298.9
[M+NH4]+ 814.28742 275.0
[M+K]+ 835.21676 286.2
[M+H-H2O]+ 779.25086 274.5
[M+HCOO]- 841.25180 290.3
[M+CH3COO]- 855.26745 288.2
[M+Na-2H]- 817.22827 240.0
[M]+ 796.25305 252.5
[M]- 796.25415 252.5
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.