CID 512679

2-chloroplanocin a

Structural Information

Molecular Formula
C11H12ClN5O3
SMILES
C1=C([C@H]([C@H]([C@@H]1N2C=NC3=C(N=C(N=C32)Cl)N)O)O)CO
InChI
InChI=1S/C11H12ClN5O3/c12-11-15-9(13)6-10(16-11)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h1,3,5,7-8,18-20H,2H2,(H2,13,15,16)/t5-,7-,8+/m1/s1
InChIKey
HFCWSHHIKWWWCI-NJUXHZRNSA-N
Compound name
(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.06287 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07015 164.0
[M+Na]+ 320.05209 176.3
[M-H]- 296.05559 164.5
[M+NH4]+ 315.09669 177.7
[M+K]+ 336.02603 170.1
[M+H-H2O]+ 280.06013 156.7
[M+HCOO]- 342.06107 177.2
[M+CH3COO]- 356.07672 174.9
[M+Na-2H]- 318.03754 164.5
[M]+ 297.06232 166.0
[M]- 297.06342 166.0
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.