CID 482665

5-(2-chloro-6-(2-furyl)purin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol

Structural Information

Molecular Formula
C14H13ClN4O5
SMILES
C1=COC(=C1)C2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@H]([C@@H]([C@@H](O4)CO)O)O
InChI
InChI=1S/C14H13ClN4O5/c15-14-17-8(6-2-1-3-23-6)9-12(18-14)19(5-16-9)13-11(22)10(21)7(4-20)24-13/h1-3,5,7,10-11,13,20-22H,4H2/t7-,10+,11-,13+/m0/s1
InChIKey
KRTOJCQOPUSZBR-LXOIKGMDSA-N
Compound name
(2R,3S,4S,5S)-2-[2-chloro-6-(furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.05743 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06471 175.1
[M+Na]+ 375.04665 186.5
[M-H]- 351.05015 180.7
[M+NH4]+ 370.09125 185.6
[M+K]+ 391.02059 183.5
[M+H-H2O]+ 335.05469 168.4
[M+HCOO]- 397.05563 185.9
[M+CH3COO]- 411.07128 185.9
[M+Na-2H]- 373.03210 173.1
[M]+ 352.05688 180.8
[M]- 352.05798 180.8
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.