CID 6474628

Nsc654896

Structural Information

Molecular Formula
C42H32N8O4
SMILES
COC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=N2)C3=CC=CC=C3)NC4=NN=C(C5=CC=CC=C54)NN6C(=N/C(=C\C7=CC=C(C=C7)OC)/C6=O)C8=CC=CC=C8
InChI
InChI=1S/C42H32N8O4/c1-53-31-21-17-27(18-22-31)25-35-41(51)49(39(43-35)29-11-5-3-6-12-29)47-37-33-15-9-10-16-34(33)38(46-45-37)48-50-40(30-13-7-4-8-14-30)44-36(42(50)52)26-28-19-23-32(54-2)24-20-28/h3-26H,1-2H3,(H,45,47)(H,46,48)/b35-25-,36-26+
InChIKey
VMHVVCDZFMOAQS-ZFWLRSFOSA-N
Compound name
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.25464 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.26192 261.3
[M+Na]+ 735.24386 265.2
[M-H]- 711.24736 276.3
[M+NH4]+ 730.28846 252.8
[M+K]+ 751.21780 254.9
[M+H-H2O]+ 695.25190 243.6
[M+HCOO]- 757.25284 273.5
[M+CH3COO]- 771.26849 263.1
[M+Na-2H]- 733.22931 256.6
[M]+ 712.25409 260.6
[M]- 712.25519 260.6
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.