CID 133065550

Nickel, (mu-(piperazine-kappan1:kappan4))bis(3-(1-(2-(4,5,6,7-tetrachloro-1-oxo-1h-isoindol-3-yl-kappan)hydrazinylidene-kappan1)ethyl)-2,4(1h,3h)-quinolinedionato(2-)-kappao4)di-

Structural Information

Molecular Formula
C42H30Cl8N10O6
SMILES
C1N(CCN(C1)/C(=N\NC2NC(=O)C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)/CC4=C(C5=CC=CC=C5NC4=O)O)/C(=N\NC6NC(=O)C7=C6C(=C(C(=C7Cl)Cl)Cl)Cl)/CC8=C(C9=CC=CC=C9NC8=O)O
InChI
InChI=1S/C42H30Cl8N10O6/c43-27-23-25(29(45)33(49)31(27)47)41(65)53-37(23)57-55-21(13-17-35(61)15-5-1-3-7-19(15)51-39(17)63)59-9-11-60(12-10-59)22(14-18-36(62)16-6-2-4-8-20(16)52-40(18)64)56-58-38-24-26(42(66)54-38)30(46)34(50)32(48)28(24)44/h1-8,37-38,57-58H,9-14H2,(H,53,65)(H,54,66)(H2,51,61,63)(H2,52,62,64)/b55-21-,56-22-
InChIKey
WFOYGUITJTYXMD-JRWCNSEDSA-N
Compound name
4-hydroxy-3-[(2Z)-2-[4-[(Z)-C-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4,5,6,7-tetrachloro-3-oxo-1,2-dihydroisoindol-1-yl)amino]carbonimidoyl]piperazin-1-yl]-2-[(4,5,6,7-tetrachloro-3-oxo-1,2-dihydroisoindol-1-yl)hydrazinylidene]ethyl]-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1049.9858 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.9931 216.5
[M+Na]+ 1072.9750 225.1
[M-H]- 1048.9785 214.6
[M+NH4]+ 1068.0196 220.0
[M+K]+ 1088.9490 219.6
[M+H-H2O]+ 1032.9831 207.4
[M+HCOO]- 1094.9840 222.0
[M+CH3COO]- 1108.9997 225.3
[M+Na-2H]- 1070.9605 231.3
[M]+ 1049.9853 238.7
[M]- 1049.9863 238.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.