CID 102119995

Fadh2-c4alpha-hydroperoxide

Structural Information

Molecular Formula
C27H35N9O17P2
SMILES
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3(N2)OO)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
InChI
InChI=1S/C27H35N9O17P2/c1-10-3-12-13(4-11(10)2)35(24-27(34-12,52-44)25(42)33-26(43)32-24)5-14(37)18(39)15(38)6-49-54(45,46)53-55(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23,34,37-41,44H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,33,42,43)/t14-,15+,16+,18-,19+,20+,23+,27?/m0/s1
InChIKey
GPSQSNUPRVYZDD-XDHWKVHASA-N
Compound name
[[(2R,3S,4S)-5-(4a-hydroperoxy-7,8-dimethyl-2,4-dioxo-5H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

819.1626 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.16988 249.4
[M+Na]+ 842.15182 252.0
[M-H]- 818.15532 239.7
[M+NH4]+ 837.19642 247.2
[M+K]+ 858.12576 243.8
[M+H-H2O]+ 802.15986 233.0
[M+HCOO]- 864.16080 248.6
[M+CH3COO]- 878.17645 252.1
[M+Na-2H]- 840.13727 239.5
[M]+ 819.16205 248.7
[M]- 819.16315 248.7
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.