CID 58683

Riboflavine, 4a,5-dihydro-

Structural Information

Molecular Formula
C17H22N4O6
SMILES
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3N2)C[C@H]([C@H]([C@H](CO)O)O)O
InChI
InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13?,14-/m1/s1
InChIKey
UTKDOUCGQVLJIN-QNMSZWNNSA-N
Compound name
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-4a,5-dihydrobenzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.15393 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16121 190.2
[M+Na]+ 401.14315 195.2
[M-H]- 377.14665 182.3
[M+NH4]+ 396.18775 194.6
[M+K]+ 417.11709 190.1
[M+H-H2O]+ 361.15119 182.6
[M+HCOO]- 423.15213 191.2
[M+CH3COO]- 437.16778 212.3
[M+Na-2H]- 399.12860 188.0
[M]+ 378.15338 185.5
[M]- 378.15448 185.5
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.