PubChemLite - Fmn-n5-oxide (C17H21N4O10P)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)[O-]

InChI

InChI=1S/C17H21N4O10P/c1-7-3-9-10(4-8(7)2)21(27)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-31-32(28,29)30/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,19,25,26)(H2,28,29,30)/t11-,12+,14-/m0/s1

InChIKey

KCUDJGDZWIJRDN-SCRDCRAPSA-N

Compound name

[(2R,3S,4S)-5-(7,8-dimethyl-5-oxido-2,4-dioxobenzo[g]pteridin-5-ium-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]+	473.10680	201.3
[M+Na]+	495.08874	205.5
[M-H]-	471.09224	193.2
[M+NH4]+	490.13334	200.9
[M+K]+	511.06268	198.8
[M+H-H2O]+	455.09678	195.7
[M+HCOO]-	517.09772	209.1
[M+CH3COO]-	531.11337	216.4
[M+Na-2H]-	493.07419	204.8
[M]+	472.09897	200.8
[M]-	472.10007	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.10680

201.3

[M+Na]+

495.08874

205.5

[M-H]-

471.09224

193.2

[M+NH4]+

490.13334

200.9

[M+K]+

511.06268

198.8

[M+H-H2O]+

455.09678

195.7

[M+HCOO]-

517.09772

209.1

[M+CH3COO]-

531.11337

216.4

[M+Na-2H]-

493.07419

204.8

[M]+

472.09897

200.8

[M]-

472.10007

200.8

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

Fmn-n5-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe