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 254.8
[M+Na]+ 842.15182 262.0
[M+NH4]+ 837.19642 258.8
[M+K]+ 858.12576 261.9
[M-H]- 818.15532 254.1
[M+Na-2H]- 840.13727 258.7
[M]+ 819.16205 257.2
[M]- 819.16315 257.2
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.