PubChemLite - Riboflavin tetrabutyrate (C33H44N4O10)

Structural Information

Molecular Formula

SMILES

CCCC(=O)OC[C@H]([C@H]([C@H](CN1C2=C(C=C(C(=C2)C)C)N=C3C1=NC(=O)NC3=O)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC

InChI

InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1

InChIKey

MJNIWUJSIGSWKK-BBANNHEPSA-N

Compound name

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

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]+	657.31298	248.2
[M+Na]+	679.29492	254.5
[M+NH4]+	674.33952	264.4
[M+K]+	695.26886	254.0
[M-H]-	655.29842	242.3
[M+Na-2H]-	677.28037	243.8
[M]+	656.30515	246.5
[M]-	656.30625	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.31298

248.2

[M+Na]+

679.29492

254.5

[M+NH4]+

674.33952

264.4

[M+K]+

695.26886

254.0

[M-H]-

655.29842

242.3

[M+Na-2H]-

677.28037

243.8

[M]+

656.30515

246.5

[M]-

656.30625

246.5

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

Riboflavin tetrabutyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe