CID 135613166

(e)-7-(2-hydroxy-3-(o-tolyloxy)propyl)-8-(2-(2-hydroxybenzylidene)hydrazinyl)-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C23H24N6O5
SMILES
CC1=CC=CC=C1OCC(CN2C3=C(N=C2N/N=C/C4=CC=CC=C4O)N(C(=O)NC3=O)C)O
InChI
InChI=1S/C23H24N6O5/c1-14-7-3-6-10-18(14)34-13-16(30)12-29-19-20(28(2)23(33)26-21(19)32)25-22(29)27-24-11-15-8-4-5-9-17(15)31/h3-11,16,30-31H,12-13H2,1-2H3,(H,25,27)(H,26,32,33)/b24-11+
InChIKey
PCAFSROOGQQYQQ-BHGWPJFGSA-N
Compound name
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.18082 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.18810 209.6
[M+Na]+ 487.17004 218.1
[M-H]- 463.17354 214.5
[M+NH4]+ 482.21464 213.2
[M+K]+ 503.14398 211.4
[M+H-H2O]+ 447.17808 198.0
[M+HCOO]- 509.17902 227.7
[M+CH3COO]- 523.19467 236.7
[M+Na-2H]- 485.15549 211.6
[M]+ 464.18027 213.9
[M]- 464.18137 213.9
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.