CID 510989

(1s,2r,5s)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)cyclohex-3-en-1-ol

Structural Information

Molecular Formula
C12H16N6O2
SMILES
C1[C@@H](C=C[C@@H]([C@H]1O)CO)N2C=NC3=C(N=C(N=C32)N)N
InChI
InChI=1S/C12H16N6O2/c13-10-9-11(17-12(14)16-10)18(5-15-9)7-2-1-6(4-19)8(20)3-7/h1-2,5-8,19-20H,3-4H2,(H4,13,14,16,17)/t6-,7-,8+/m1/s1
InChIKey
XCNSVJHQLHHTRR-PRJMDXOYSA-N
Compound name
(1S,2R,5S)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)cyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.13348 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14076 162.9
[M+Na]+ 299.12270 172.5
[M-H]- 275.12620 163.3
[M+NH4]+ 294.16730 174.6
[M+K]+ 315.09664 166.8
[M+H-H2O]+ 259.13074 153.9
[M+HCOO]- 321.13168 180.0
[M+CH3COO]- 335.14733 172.8
[M+Na-2H]- 297.10815 166.1
[M]+ 276.13293 159.7
[M]- 276.13403 159.7
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

No patent data available for this compound.