CID 9588363

Brn 5187937

Structural Information

Molecular Formula
C15H17N7O7
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N/N=C/C3=CC=C(O3)[N+](=O)[O-])CC(CO)O
InChI
InChI=1S/C15H17N7O7/c1-19-12-11(13(25)20(2)15(19)26)21(6-8(24)7-23)14(17-12)18-16-5-9-3-4-10(29-9)22(27)28/h3-5,8,23-24H,6-7H2,1-2H3,(H,17,18)/b16-5+
InChIKey
JFIDRWAJOCGDGR-FZSIALSZSA-N
Compound name
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.11896 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12624 188.0
[M+Na]+ 430.10818 196.3
[M-H]- 406.11168 193.1
[M+NH4]+ 425.15278 194.6
[M+K]+ 446.08212 189.9
[M+H-H2O]+ 390.11622 183.4
[M+HCOO]- 452.11716 209.8
[M+CH3COO]- 466.13281 220.0
[M+Na-2H]- 428.09363 193.6
[M]+ 407.11841 193.0
[M]- 407.11951 193.0
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.