CID 16077127

(1s,2s,3r,4r,5s,6s)-4-(6-aminopurin-9-yl)-6-methoxy-cyclohexane-1,2,3,5-tetrol

Structural Information

Molecular Formula
C12H17N5O5
SMILES
CO[C@H]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)N2C=NC3=C(N=CN=C32)N)O
InChI
InChI=1S/C12H17N5O5/c1-22-10-7(19)5(6(18)8(20)9(10)21)17-3-16-4-11(13)14-2-15-12(4)17/h2-3,5-10,18-21H,1H3,(H2,13,14,15)/t5-,6-,7+,8+,9+,10+/m1/s1
InChIKey
MFZFEGDRACUOBV-GWRHWDGRSA-N
Compound name
(1S,2S,3R,4R,5S,6S)-4-(6-aminopurin-9-yl)-6-methoxycyclohexane-1,2,3,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.12296 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13024 171.4
[M+Na]+ 334.11218 180.9
[M-H]- 310.11568 169.9
[M+NH4]+ 329.15678 180.9
[M+K]+ 350.08612 176.3
[M+H-H2O]+ 294.12022 163.3
[M+HCOO]- 356.12116 183.8
[M+CH3COO]- 370.13681 201.1
[M+Na-2H]- 332.09763 171.8
[M]+ 311.12241 169.8
[M]- 311.12351 169.8
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

No patent data available for this compound.