PubChemLite - Riboflavin (C17H20N4O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O

InChI

InChI=1S/C17H20N4O6/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/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

InChIKey

AUNGANRZJHBGPY-SCRDCRAPSA-N

Compound name

7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[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]+	377.14556	188.1
[M+Na]+	399.12750	198.9
[M+NH4]+	394.17210	189.9
[M+K]+	415.10144	197.2
[M-H]-	375.13100	184.2
[M+Na-2H]-	397.11295	187.3
[M]+	376.13773	187.9
[M]-	376.13883	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.14556

188.1

[M+Na]+

399.12750

198.9

[M+NH4]+

394.17210

189.9

[M+K]+

415.10144

197.2

[M-H]-

375.13100

184.2

[M+Na-2H]-

397.11295

187.3

[M]+

376.13773

187.9

[M]-

376.13883

187.9

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

Riboflavin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe