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 252.4
[M+Na]+ 828.17257 259.4
[M+NH4]+ 823.21717 256.3
[M+K]+ 844.14651 259.4
[M-H]- 804.17607 251.4
[M+Na-2H]- 826.15802 255.9
[M]+ 805.18280 254.7
[M]- 805.18390 254.7
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.