CID 469079

[5-(2-amino-6-chloro-9h-purin-9-yl)cyclohex-3-en-1-yl]methanol

Structural Information

Molecular Formula
C12H14ClN5O
SMILES
C1C=C[C@@H](C[C@@H]1CO)N2C=NC3=C2N=C(N=C3Cl)N
InChI
InChI=1S/C12H14ClN5O/c13-10-9-11(17-12(14)16-10)18(6-15-9)8-3-1-2-7(4-8)5-19/h1,3,6-8,19H,2,4-5H2,(H2,14,16,17)/t7-,8+/m1/s1
InChIKey
CJGAYTCGHURRJD-SFYZADRCSA-N
Compound name
[(1R,5R)-5-(2-amino-6-chloropurin-9-yl)cyclohex-3-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.08868 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09596 162.2
[M+Na]+ 302.07790 173.0
[M-H]- 278.08140 163.3
[M+NH4]+ 297.12250 175.6
[M+K]+ 318.05184 166.2
[M+H-H2O]+ 262.08594 152.9
[M+HCOO]- 324.08688 175.3
[M+CH3COO]- 338.10253 172.8
[M+Na-2H]- 300.06335 166.0
[M]+ 279.08813 162.2
[M]- 279.08923 162.2
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.