CID 229422

7146-48-7

Structural Information

Molecular Formula
C16H17ClN4O6
SMILES
CC1=CC2=C(C=C1Cl)N=C3C(=O)NC(=O)N=C3N2CC(C(C(CO)O)O)O
InChI
InChI=1S/C16H17ClN4O6/c1-6-2-9-8(3-7(6)17)18-12-14(19-16(27)20-15(12)26)21(9)4-10(23)13(25)11(24)5-22/h2-3,10-11,13,22-25H,4-5H2,1H3,(H,20,26,27)
InChIKey
MQQMUVNIJRTNJX-UHFFFAOYSA-N
Compound name
7-chloro-8-methyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.08365 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09093 187.9
[M+Na]+ 419.07287 199.8
[M+NH4]+ 414.11747 190.3
[M+K]+ 435.04681 197.4
[M-H]- 395.07637 184.2
[M+Na-2H]- 417.05832 187.6
[M]+ 396.08310 188.3
[M]- 396.08420 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.