CID 49867612

51093-55-1

Structural Information

Molecular Formula
C18H23N5O6
SMILES
CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1
InChIKey
IGQLDUYTWDABFK-GUTXKFCHSA-N
Compound name
8-(dimethylamino)-7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

56
References

126
Patents

405.16483 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.17211 193.6
[M+Na]+ 428.15405 203.1
[M+NH4]+ 423.19865 195.0
[M+K]+ 444.12799 202.2
[M-H]- 404.15755 190.3
[M+Na-2H]- 426.13950 192.7
[M]+ 405.16428 193.3
[M]- 405.16538 193.3
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

patents stripe