CID 3055696

Brn 5672400

Structural Information

Molecular Formula
C20H24N6O6
SMILES
CC1=CC(=CC=C1)OCC(CNC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C20H24N6O6/c1-10-3-2-4-12(5-10)31-7-11(27)6-22-19(30)16-14(28)15(29)20(32-16)26-9-25-13-17(21)23-8-24-18(13)26/h2-5,8-9,11,14-16,20,27-29H,6-7H2,1H3,(H,22,30)(H2,21,23,24)/t11?,14-,15+,16-,20+/m0/s1
InChIKey
BVJDYFNNNLXZEG-TWPVINNASA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-hydroxy-3-(3-methylphenoxy)propyl]oxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.17572 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18300 199.5
[M+Na]+ 467.16494 204.9
[M-H]- 443.16844 203.5
[M+NH4]+ 462.20954 203.4
[M+K]+ 483.13888 202.3
[M+H-H2O]+ 427.17298 190.1
[M+HCOO]- 489.17392 212.9
[M+CH3COO]- 503.18957 229.8
[M+Na-2H]- 465.15039 197.5
[M]+ 444.17517 201.1
[M]- 444.17627 201.1
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.