CID 71627390

Fed

Structural Information

Molecular Formula
C27H37N9O16P2
SMILES
CC1=CC2=C(C=C1C)N([C@H]3[C@](N2)(C(=O)NC(=O)N3)O)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/C27H37N9O16P2/c1-10-3-12-13(4-11(10)2)35(24-27(44,34-12)25(42)33-26(43)32-24)5-14(37)18(39)15(38)6-49-53(45,46)52-54(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23-24,34,37-41,44H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H2,32,33,42,43)/t14-,15+,16+,18-,19+,20+,23+,24-,27+/m0/s1
InChIKey
FWUZEJDAQKLQBW-HBSOYKDGSA-N
Compound name
[[(2R,3S,4S)-5-[(4aR,10aS)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-5,10a-dihydro-1H-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

805.18335 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.19063 248.5
[M+Na]+ 828.17257 250.7
[M-H]- 804.17607 238.2
[M+NH4]+ 823.21717 246.1
[M+K]+ 844.14651 243.6
[M+H-H2O]+ 788.18061 231.9
[M+HCOO]- 850.18155 247.5
[M+CH3COO]- 864.19720 251.0
[M+Na-2H]- 826.15802 238.8
[M]+ 805.18280 247.0
[M]- 805.18390 247.0
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.