CID 46174770

Chebi:136520

Structural Information

Molecular Formula
C17H21N5O6
SMILES
CC1=CC2=C(C=C1NC)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C17H21N5O6/c1-7-3-9-10(4-8(7)18-2)22(5-11(24)14(26)12(25)6-23)15-13(19-9)16(27)21-17(28)20-15/h3-4,11-12,14,18,23-26H,5-6H2,1-2H3,(H,21,27,28)/t11-,12+,14-/m0/s1
InChIKey
PWZSYWZSTDXLFL-SCRDCRAPSA-N
Compound name
7-methyl-8-(methylamino)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

7
Patents

391.14917 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.15645 190.6
[M+Na]+ 414.13839 200.1
[M+NH4]+ 409.18299 191.9
[M+K]+ 430.11233 198.9
[M-H]- 390.14189 187.0
[M+Na-2H]- 412.12384 189.5
[M]+ 391.14862 190.2
[M]- 391.14972 190.2
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

patents stripe