CID 9572280

Nsc710111

Structural Information

Molecular Formula
C39H38ClFN8O7
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Cl)/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/C39H38ClFN8O7/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
NHAYDCQKWSASQT-SWYSEXKRSA-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-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

784.2536 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.26088 286.3
[M+Na]+ 807.24282 291.9
[M-H]- 783.24632 294.8
[M+NH4]+ 802.28742 276.2
[M+K]+ 823.21676 285.3
[M+H-H2O]+ 767.25086 269.0
[M+HCOO]- 829.25180 286.9
[M+CH3COO]- 843.26745 286.1
[M+Na-2H]- 805.22827 251.9
[M]+ 784.25305 267.0
[M]- 784.25415 267.0
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.