CID 9588365

Brn 5203007

Structural Information

Molecular Formula
C23H23N7O7
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N/N=C/C=C/C3=CC=C(O3)[N+](=O)[O-])CC(COC4=CC=CC=C4)O
InChI
InChI=1S/C23H23N7O7/c1-27-20-19(21(32)28(2)23(27)33)29(13-15(31)14-36-16-7-4-3-5-8-16)22(25-20)26-24-12-6-9-17-10-11-18(37-17)30(34)35/h3-12,15,31H,13-14H2,1-2H3,(H,25,26)/b9-6+,24-12+
InChIKey
PLSAMVSNXOUDHN-XKMLUPIFSA-N
Compound name
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.1659 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.17318 215.4
[M+Na]+ 532.15512 227.0
[M+NH4]+ 527.19972 216.5
[M+K]+ 548.12906 229.6
[M-H]- 508.15862 219.7
[M+Na-2H]- 530.14057 218.9
[M]+ 509.16535 217.6
[M]- 509.16645 217.6
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.