CID 215493

Brn 0630717

Structural Information

Molecular Formula
C13H18N6O4
SMILES
CC(C)NC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C13H18N6O4/c1-5(2)18-12(22)9-7(20)8(21)13(23-9)19-4-17-6-10(14)15-3-16-11(6)19/h3-5,7-9,13,20-21H,1-2H3,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
InChIKey
FKRVKZRCTXANDS-QRIDJOKKSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.13895 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14623 173.4
[M+Na]+ 345.12817 181.4
[M-H]- 321.13167 175.5
[M+NH4]+ 340.17277 183.6
[M+K]+ 361.10211 179.2
[M+H-H2O]+ 305.13621 165.2
[M+HCOO]- 367.13715 189.2
[M+CH3COO]- 381.15280 208.8
[M+Na-2H]- 343.11362 172.8
[M]+ 322.13840 173.6
[M]- 322.13950 173.6
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