CID 135480593

1,1-cyclopropanedimethanol, 2-[(2-amino-6-chloro-1h-purin-1-yl)methyl]-2-fluoro-, (2s)-

Structural Information

Molecular Formula
C11H13ClFN5O2
SMILES
C1[C@](C1(CO)CO)(CN2C(=C3C(=NC2=N)N=CN3)Cl)F
InChI
InChI=1S/C11H13ClFN5O2/c12-7-6-8(16-5-15-6)17-9(14)18(7)2-11(13)1-10(11,3-19)4-20/h5,19-20H,1-4H2,(H2,14,15,16,17)/t11-/m1/s1
InChIKey
IJJUETVHDXRICD-LLVKDONJSA-N
Compound name
[(2S)-2-[(6-chloro-2-imino-7H-purin-1-yl)methyl]-2-fluoro-1-(hydroxymethyl)cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.0742 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08148 165.3
[M+Na]+ 324.06342 179.4
[M-H]- 300.06692 164.5
[M+NH4]+ 319.10802 176.2
[M+K]+ 340.03736 170.9
[M+H-H2O]+ 284.07146 158.7
[M+HCOO]- 346.07240 177.3
[M+CH3COO]- 360.08805 175.3
[M+Na-2H]- 322.04887 171.1
[M]+ 301.07365 169.1
[M]- 301.07475 169.1
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.