CID 448701

7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-)

Structural Information

Molecular Formula
C16H17N3O7
SMILES
C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC3=O
InChI
InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/t11-,12+,13-/m0/s1
InChIKey
HJMIIBXYFPJZBP-XQQFMLRXSA-N
Compound name
10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrimido[4,5-b]quinoline-2,4,8-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

46
References

33
Patents

363.10666 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11394 178.9
[M+Na]+ 386.09588 186.2
[M-H]- 362.09938 173.3
[M+NH4]+ 381.14048 185.0
[M+K]+ 402.06982 181.1
[M+H-H2O]+ 346.10392 171.3
[M+HCOO]- 408.10486 186.1
[M+CH3COO]- 422.12051 205.8
[M+Na-2H]- 384.08133 180.9
[M]+ 363.10611 177.7
[M]- 363.10721 177.7
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