PubChemLite - 1,5-dihydroriboflavin (C17H22N4O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)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/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1

InChIKey

SGSVWAYHEWEQET-SCRDCRAPSA-N

Compound name

7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,5-dihydrobenzo[g]pteridine-2,4-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	379.16121	189.2
[M+Na]+	401.14315	198.0
[M+NH4]+	396.18775	190.3
[M+K]+	417.11709	197.1
[M-H]-	377.14665	184.1
[M+Na-2H]-	399.12860	186.3
[M]+	378.15338	188.2
[M]-	378.15448	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.16121

189.2

[M+Na]+

401.14315

198.0

[M+NH4]+

396.18775

190.3

[M+K]+

417.11709

197.1

[M-H]-

377.14665

184.1

[M+Na-2H]-

399.12860

186.3

[M]+

378.15338

188.2

[M]-

378.15448

188.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,5-dihydroriboflavin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe