CID 135453932

Guanine deriv.

Structural Information

Molecular Formula
C12H17N5O3
SMILES
C1[C@@H]([C@H](CC1N2C=NC3=C2N=C(NC3=O)N)CO)CO
InChI
InChI=1S/C12H17N5O3/c13-12-15-10-9(11(20)16-12)14-5-17(10)8-1-6(3-18)7(2-8)4-19/h5-8,18-19H,1-4H2,(H3,13,15,16,20)/t6-,7-/m1/s1
InChIKey
LZFAPYPEZOZQAR-RNFRBKRXSA-N
Compound name
2-amino-9-[(3S,4S)-3,4-bis(hydroxymethyl)cyclopentyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.13315 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14043 162.4
[M+Na]+ 302.12237 172.1
[M-H]- 278.12587 162.2
[M+NH4]+ 297.16697 175.6
[M+K]+ 318.09631 166.6
[M+H-H2O]+ 262.13041 154.5
[M+HCOO]- 324.13135 178.7
[M+CH3COO]- 338.14700 172.5
[M+Na-2H]- 300.10782 162.7
[M]+ 279.13260 160.5
[M]- 279.13370 160.5
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.