PubChemLite - Riboflavin tetraacetate (C25H28N4O10)

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](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C25H28N4O10/c1-11-7-17-18(8-12(11)2)29(23-21(26-17)24(34)28-25(35)27-23)9-19(37-14(4)31)22(39-16(6)33)20(38-15(5)32)10-36-13(3)30/h7-8,19-20,22H,9-10H2,1-6H3,(H,28,34,35)/t19-,20+,22-/m0/s1

InChIKey

VKVDYPHLGLIXAG-VWPQPMDRSA-N

Compound name

[(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] acetate

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]+	545.18782	217.3
[M+Na]+	567.16976	222.2
[M-H]-	543.17326	216.3
[M+NH4]+	562.21436	217.5
[M+K]+	583.14370	222.5
[M+H-H2O]+	527.17780	207.6
[M+HCOO]-	589.17874	224.8
[M+CH3COO]-	603.19439	251.3
[M+Na-2H]-	565.15521	214.2
[M]+	544.17999	228.0
[M]-	544.18109	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.18782

217.3

[M+Na]+

567.16976

222.2

[M-H]-

543.17326

216.3

[M+NH4]+

562.21436

217.5

[M+K]+

583.14370

222.5

[M+H-H2O]+

527.17780

207.6

[M+HCOO]-

589.17874

224.8

[M+CH3COO]-

603.19439

251.3

[M+Na-2H]-

565.15521

214.2

[M]+

544.17999

228.0

[M]-

544.18109

228.0

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

Riboflavin tetraacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe