CID 454900

[(1s,4r,5r)-4-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopent-2-en-1-yl]methanol

Structural Information

Molecular Formula
C12H15N5O2
SMILES
C1=C[C@H]([C@@H]([C@H]1CO)CO)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C12H15N5O2/c13-11-10-12(15-5-14-11)17(6-16-10)9-2-1-7(3-18)8(9)4-19/h1-2,5-9,18-19H,3-4H2,(H2,13,14,15)/t7-,8-,9-/m1/s1
InChIKey
ZGCLIXGLQFSZRB-IWSPIJDZSA-N
Compound name
[(1S,4R,5R)-4-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

261.1226 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12988 157.4
[M+Na]+ 284.11182 167.7
[M-H]- 260.11532 158.5
[M+NH4]+ 279.15642 172.0
[M+K]+ 300.08576 162.7
[M+H-H2O]+ 244.11986 149.0
[M+HCOO]- 306.12080 176.4
[M+CH3COO]- 320.13645 168.6
[M+Na-2H]- 282.09727 159.8
[M]+ 261.12205 157.6
[M]- 261.12315 157.6
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

patents stripe