CID 155926117

Fmn-n(5)-peroxide

Structural Information

Molecular Formula
C17H23N4O11P
SMILES
CC1=CC2=C(C=C1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)OO
InChI
InChI=1S/C17H23N4O11P/c1-7-3-9-10(4-8(7)2)21(32-27)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-31-33(28,29)30/h3-4,11-12,14,22-24,27H,5-6H2,1-2H3,(H2,28,29,30)(H2,18,19,25,26)/t11-,12+,14-/m0/s1
InChIKey
SMYOLUWJGSPWQL-SCRDCRAPSA-N
Compound name
[(2R,3S,4S)-5-(5-hydroperoxy-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1101 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11738 207.3
[M+Na]+ 513.09932 210.6
[M-H]- 489.10282 197.0
[M+NH4]+ 508.14392 205.7
[M+K]+ 529.07326 210.1
[M+H-H2O]+ 473.10736 197.6
[M+HCOO]- 535.10830 211.8
[M+CH3COO]- 549.12395 229.3
[M+Na-2H]- 511.08477 206.2
[M]+ 490.10955 205.6
[M]- 490.11065 205.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.