CID 6481576

[(2s,3r,4r,5r)-2,4-bis(acetoxymethyl)-5-(6-aminopurin-9-yl)tetrahydrofuran-3-yl]methyl acetate

Structural Information

Molecular Formula
C18H23N5O7
SMILES
CC(=O)OC[C@H]1[C@@H]([C@@H](O[C@@H]1COC(=O)C)N2C=NC3=C(N=CN=C32)N)COC(=O)C
InChI
InChI=1S/C18H23N5O7/c1-9(24)27-4-12-13(5-28-10(2)25)18(30-14(12)6-29-11(3)26)23-8-22-15-16(19)20-7-21-17(15)23/h7-8,12-14,18H,4-6H2,1-3H3,(H2,19,20,21)/t12-,13-,14+,18+/m0/s1
InChIKey
FJGSATCYRIGRJE-UYAYXHRUSA-N
Compound name
[(2S,3R,4R,5R)-2,4-bis(acetyloxymethyl)-5-(6-aminopurin-9-yl)oxolan-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.15976 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.16704 195.4
[M+Na]+ 444.14898 202.4
[M-H]- 420.15248 199.4
[M+NH4]+ 439.19358 202.8
[M+K]+ 460.12292 202.3
[M+H-H2O]+ 404.15702 186.6
[M+HCOO]- 466.15796 211.3
[M+CH3COO]- 480.17361 227.2
[M+Na-2H]- 442.13443 192.3
[M]+ 421.15921 203.4
[M]- 421.16031 203.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.