CID 135521341

Decanedioic acid 3,4-dihydroxy-5-(6-hydroxy-purin-9-yl)-tetrahydro-furan-2-ylmethyl ester 3,4-dihydroxy-5-(6-methylene-3,6-dihydro-purin-9-yl)-tetrahydro-furan-2-ylmethyl ester

Structural Information

Molecular Formula
C31H40N8O11
SMILES
C=C1C2=C(N=CN1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)COC(=O)CCCCCCCCC(=O)OC[C@H]4[C@@H]([C@@H]([C@H](O4)N5C=NC6=C5N=CNC6=O)O)O)O)O
InChI
InChI=1S/C31H40N8O11/c1-16-21-27(33-12-32-16)38(14-36-21)30-25(44)23(42)17(49-30)10-47-19(40)8-6-4-2-3-5-7-9-20(41)48-11-18-24(43)26(45)31(50-18)39-15-37-22-28(39)34-13-35-29(22)46/h12-15,17-18,23-26,30-31,42-45H,1-11H2,(H,32,33)(H,34,35,46)/t17-,18-,23-,24-,25-,26-,30-,31-/m0/s1
InChIKey
LNKKUOHRVWPVER-RJDLEIEESA-N
Compound name
1-O-[[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-methylidene-1H-purin-9-yl)oxolan-2-yl]methyl] 10-O-[[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl] decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.2817 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.28898 227.4
[M+Na]+ 723.27092 230.1
[M-H]- 699.27442 216.3
[M+NH4]+ 718.31552 225.8
[M+K]+ 739.24486 230.3
[M+H-H2O]+ 683.27896 212.2
[M+HCOO]- 745.27990 227.5
[M+CH3COO]- 759.29555 231.4
[M+Na-2H]- 721.25637 214.5
[M]+ 700.28115 231.9
[M]- 700.28225 231.9
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.