CID 6474627

Nsc654895

Structural Information

Molecular Formula
C30H26N10O2
SMILES
CC1=N/C(=C/C2=CC=C(C=C2)N)/C(=O)N1NC3=NN=C(C4=CC=CC=C43)NN5C(=N/C(=C\C6=CC=C(C=C6)N)/C5=O)C
InChI
InChI=1S/C30H26N10O2/c1-17-33-25(15-19-7-11-21(31)12-8-19)29(41)39(17)37-27-23-5-3-4-6-24(23)28(36-35-27)38-40-18(2)34-26(30(40)42)16-20-9-13-22(32)14-10-20/h3-16H,31-32H2,1-2H3,(H,35,37)(H,36,38)/b25-15-,26-16+
InChIKey
MXPZVIGWSXXLJL-WFOJNGAISA-N
Compound name
(5Z)-5-[(4-aminophenyl)methylidene]-3-[[4-[[(4E)-4-[(4-aminophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-methylimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.224 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.23128 234.3
[M+Na]+ 581.21322 241.9
[M-H]- 557.21672 245.2
[M+NH4]+ 576.25782 233.4
[M+K]+ 597.18716 231.4
[M+H-H2O]+ 541.22126 220.8
[M+HCOO]- 603.22220 250.7
[M+CH3COO]- 617.23785 239.2
[M+Na-2H]- 579.19867 231.3
[M]+ 558.22345 231.7
[M]- 558.22455 231.7
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.