CID 135964623

Schembl14033319

Structural Information

Molecular Formula
C13H13N5O2
SMILES
C#CC1(C[C@H](C=C1)N2C=NC3=C2N=C(NC3=O)N)CO
InChI
InChI=1S/C13H13N5O2/c1-2-13(6-19)4-3-8(5-13)18-7-15-9-10(18)16-12(14)17-11(9)20/h1,3-4,7-8,19H,5-6H2,(H3,14,16,17,20)/t8-,13?/m0/s1
InChIKey
WJUUOOZOOJFQOB-OADYLZGLSA-N
Compound name
2-amino-9-[(1R)-4-ethynyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

271.10693 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11421 161.4
[M+Na]+ 294.09615 174.1
[M-H]- 270.09965 159.5
[M+NH4]+ 289.14075 174.8
[M+K]+ 310.07009 165.9
[M+H-H2O]+ 254.10419 146.4
[M+HCOO]- 316.10513 174.1
[M+CH3COO]- 330.12078 170.3
[M+Na-2H]- 292.08160 162.6
[M]+ 271.10638 154.8
[M]- 271.10748 154.8
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

patents stripe