CID 493441

Chembl1790715

Structural Information

Molecular Formula
C17H25N5O3
SMILES
C1CCCC(CC1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C17H25N5O3/c23-8-13-12(24)7-14(25-13)22-10-20-15-16(18-9-19-17(15)22)21-11-5-3-1-2-4-6-11/h9-14,23-24H,1-8H2,(H,18,19,21)/t12-,13+,14+/m0/s1
InChIKey
YVCDHVIJLXJZCD-BFHYXJOUSA-N
Compound name
(2R,3S,5R)-5-[6-(cycloheptylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

347.19574 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.20302 181.4
[M+Na]+ 370.18496 185.9
[M-H]- 346.18846 186.4
[M+NH4]+ 365.22956 189.8
[M+K]+ 386.15890 185.4
[M+H-H2O]+ 330.19300 169.8
[M+HCOO]- 392.19394 193.8
[M+CH3COO]- 406.20959 188.9
[M+Na-2H]- 368.17041 180.3
[M]+ 347.19519 175.2
[M]- 347.19629 175.2
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.