CID 9591745

331672-15-2

Structural Information

Molecular Formula
C28H26N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)N/N=C/C4=CC=C(C=C4)OC)CC5=CC=CC=C5
InChI
InChI=1S/C28H26N6O3/c1-32-25-24(26(35)34(28(32)36)19-22-11-7-4-8-12-22)33(18-21-9-5-3-6-10-21)27(30-25)31-29-17-20-13-15-23(37-2)16-14-20/h3-17H,18-19H2,1-2H3,(H,30,31)/b29-17+
InChIKey
HHACWHHLCXQIGU-STBIYBPSSA-N
Compound name
1,7-dibenzyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.20663 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.21391 222.9
[M+Na]+ 517.19585 232.5
[M-H]- 493.19935 233.8
[M+NH4]+ 512.24045 226.7
[M+K]+ 533.16979 223.9
[M+H-H2O]+ 477.20389 208.1
[M+HCOO]- 539.20483 244.9
[M+CH3COO]- 553.22048 230.8
[M+Na-2H]- 515.18130 225.8
[M]+ 494.20608 228.6
[M]- 494.20718 228.6
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.