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]+	657.312976	251.3
[M+Na]+	679.294918	252.3
[M-H]-	655.298424	248.6
[M+NH4]+	674.339523	246.7
[M+K]+	695.268858	251.5
[M+H-H2O]+	639.302960	240.2
[M+HCOO]-	701.303901	255.9
[M+CH3COO]-	715.319551	272.6
[M+Na-2H]-	677.280366	244.5
[M]+	656.30515142	264.3
[M]-	656.30624858	264.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.312976

251.3

[M+Na]+

679.294918

252.3

[M-H]-

655.298424

248.6

[M+NH4]+

674.339523

246.7

[M+K]+

695.268858

251.5

[M+H-H2O]+

639.302960

240.2

[M+HCOO]-

701.303901

255.9

[M+CH3COO]-

715.319551

272.6

[M+Na-2H]-

677.280366

244.5

[M]+

656.30515142

264.3

[M]-

656.30624858

264.3

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