PubChemLite - Flavin mononucleotide (C17H21N4O9P)

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](COP(=O)(O)O)O)O)O

InChI

InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

InChIKey

FVTCRASFADXXNN-SCRDCRAPSA-N

Compound name

[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate

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]+	457.11188	201.6
[M+Na]+	479.09382	208.9
[M+NH4]+	474.13842	200.3
[M+K]+	495.06776	210.9
[M-H]-	455.09732	194.8
[M+Na-2H]-	477.07927	198.2
[M]+	456.10405	199.8
[M]-	456.10515	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.11188

201.6

[M+Na]+

479.09382

208.9

[M+NH4]+

474.13842

200.3

[M+K]+

495.06776

210.9

[M-H]-

455.09732

194.8

[M+Na-2H]-

477.07927

198.2

[M]+

456.10405

199.8

[M]-

456.10515

199.8

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

Flavin mononucleotide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe