CID 135542241

2-amino-9-((1s,2s,4s,5s)-4,5-bis-hydroxymethyl-bicyclo[3.1.0]hex-2-yl)-9h-purin-6-ol

Structural Information

Molecular Formula
C13H17N5O3
SMILES
C1[C@@H](C2(C[C@@H]2[C@H]1N3C=NC4=C3N=C(NC4=O)N)CO)CO
InChI
InChI=1S/C13H17N5O3/c14-12-16-10-9(11(21)17-12)15-5-18(10)8-1-6(3-19)13(4-20)2-7(8)13/h5-8,19-20H,1-4H2,(H3,14,16,17,21)/t6-,7-,8+,13?/m1/s1
InChIKey
FYTZDGVOGSRDJW-ZAVAEFGJSA-N
Compound name
2-amino-9-[(1S,2S,4S)-4,5-bis(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.13315 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14043 171.2
[M+Na]+ 314.12237 184.4
[M-H]- 290.12587 172.6
[M+NH4]+ 309.16697 182.4
[M+K]+ 330.09631 176.1
[M+H-H2O]+ 274.13041 165.4
[M+HCOO]- 336.13135 186.7
[M+CH3COO]- 350.14700 181.2
[M+Na-2H]- 312.10782 173.4
[M]+ 291.13260 174.0
[M]- 291.13370 174.0
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.