CID 129634336

Riboflavin thiamine

Structural Information

Molecular Formula
C17H20N4O6S
SMILES
CC1=CC2=C(C=C1C)N(C3=NC(=O)N(C(=O)C3=N2)S)CC(C(C(CO)O)O)O
InChI
InChI=1S/C17H20N4O6S/c1-7-3-9-10(4-8(7)2)20(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)21(28)17(27)19-15/h3-4,11-12,14,22-25,28H,5-6H2,1-2H3
InChIKey
BWWQDEJMPXHYQL-UHFFFAOYSA-N
Compound name
7,8-dimethyl-3-sulfanyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.11035 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11763 191.3
[M+Na]+ 431.09957 200.2
[M-H]- 407.10307 187.2
[M+NH4]+ 426.14417 196.9
[M+K]+ 447.07351 195.1
[M+H-H2O]+ 391.10761 184.2
[M+HCOO]- 453.10855 194.6
[M+CH3COO]- 467.12420 219.7
[M+Na-2H]- 429.08502 190.9
[M]+ 408.10980 196.9
[M]- 408.11090 196.9
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.