CID 9625279

3-methyl-7-(1-naphthylmethyl)-8-{(2e)-2-[1-(4-nitrophenyl)ethylidene]hydrazino}-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C25H21N7O4
SMILES
C/C(=N\NC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)NC(=O)N2C)/C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C25H21N7O4/c1-15(16-10-12-19(13-11-16)32(35)36)28-29-24-26-22-21(23(33)27-25(34)30(22)2)31(24)14-18-8-5-7-17-6-3-4-9-20(17)18/h3-13H,14H2,1-2H3,(H,26,29)(H,27,33,34)/b28-15+
InChIKey
WBGFUDPSHVKYGE-RWPZCVJISA-N
Compound name
3-methyl-7-(naphthalen-1-ylmethyl)-8-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.1655 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.17278 212.1
[M+Na]+ 506.15472 219.0
[M-H]- 482.15822 220.0
[M+NH4]+ 501.19932 215.6
[M+K]+ 522.12866 207.4
[M+H-H2O]+ 466.16276 203.4
[M+HCOO]- 528.16370 231.8
[M+CH3COO]- 542.17935 238.6
[M+Na-2H]- 504.14017 219.5
[M]+ 483.16495 213.0
[M]- 483.16605 213.0
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.