CID 6474629

Nsc654897

Structural Information

Molecular Formula
C36H36N8O8
SMILES
CC1=N/C(=C/C2=C(C=C(C=C2OC)OC)OC)/C(=O)N1NC3=NN=C(C4=CC=CC=C43)NN5C(=N/C(=C\C6=C(C=C(C=C6OC)OC)OC)/C5=O)C
InChI
InChI=1S/C36H36N8O8/c1-19-37-27(17-25-29(49-5)13-21(47-3)14-30(25)50-6)35(45)43(19)41-33-23-11-9-10-12-24(23)34(40-39-33)42-44-20(2)38-28(36(44)46)18-26-31(51-7)15-22(48-4)16-32(26)52-8/h9-18H,1-8H3,(H,39,41)(H,40,42)/b27-17-,28-18+
InChIKey
BVAHCKSTLIRVSP-HJVIKEODSA-N
Compound name
(5Z)-2-methyl-3-[[4-[[(4E)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.2656 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.27288 269.5
[M+Na]+ 731.25482 275.6
[M-H]- 707.25832 281.2
[M+NH4]+ 726.29942 263.1
[M+K]+ 747.22876 270.5
[M+H-H2O]+ 691.26286 255.3
[M+HCOO]- 753.26380 282.5
[M+CH3COO]- 767.27945 288.4
[M+Na-2H]- 729.24027 249.0
[M]+ 708.26505 279.4
[M]- 708.26615 279.4
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.