CID 3011156

2-(2-chloro-6-methoxy-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C11H13ClN4O5
SMILES
COC1=NC(=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)Cl
InChI
InChI=1S/C11H13ClN4O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3/t4-,6-,7+,10-/m1/s1
InChIKey
QFGKCCNEHWKCTD-UHTZMRCNSA-N
Compound name
(2R,3S,4S,5R)-2-(2-chloro-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.05743 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06471 166.6
[M+Na]+ 339.04665 178.4
[M-H]- 315.05015 167.7
[M+NH4]+ 334.09125 178.5
[M+K]+ 355.02059 174.8
[M+H-H2O]+ 299.05469 159.5
[M+HCOO]- 361.05563 177.2
[M+CH3COO]- 375.07128 177.4
[M+Na-2H]- 337.03210 166.9
[M]+ 316.05688 172.0
[M]- 316.05798 172.0
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.