CID 9588364

Brn 5191269

Structural Information

Molecular Formula
C17H19N7O7
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(CO)O
InChI
InChI=1S/C17H19N7O7/c1-21-14-13(15(27)22(2)17(21)28)23(8-10(26)9-25)16(19-14)20-18-7-3-4-11-5-6-12(31-11)24(29)30/h3-7,10,25-26H,8-9H2,1-2H3,(H,19,20)/b4-3+,18-7+
InChIKey
UHZONMMTQFJYJH-XMZGAWNLSA-N
Compound name
7-(2,3-dihydroxypropyl)-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

433.13458 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.14186 196.8
[M+Na]+ 456.12380 204.5
[M-H]- 432.12730 201.6
[M+NH4]+ 451.16840 202.3
[M+K]+ 472.09774 197.2
[M+H-H2O]+ 416.13184 191.9
[M+HCOO]- 478.13278 218.1
[M+CH3COO]- 492.14843 224.4
[M+Na-2H]- 454.10925 201.4
[M]+ 433.13403 201.7
[M]- 433.13513 201.7
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.