CID 163097

Vidarabine 5'-valerate

Structural Information

Molecular Formula
C15H21N5O5
SMILES
CCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C15H21N5O5/c1-2-3-4-9(21)24-5-8-11(22)12(23)15(25-8)20-7-19-10-13(16)17-6-18-14(10)20/h6-8,11-12,15,22-23H,2-5H2,1H3,(H2,16,17,18)/t8-,11-,12+,15-/m1/s1
InChIKey
UTXZRKUAJPWZOZ-UPSWMWPXSA-N
Compound name
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

351.15427 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16155 180.5
[M+Na]+ 374.14349 188.5
[M-H]- 350.14699 181.9
[M+NH4]+ 369.18809 189.8
[M+K]+ 390.11743 185.9
[M+H-H2O]+ 334.15153 171.9
[M+HCOO]- 396.15247 195.6
[M+CH3COO]- 410.16812 210.4
[M+Na-2H]- 372.12894 179.3
[M]+ 351.15372 183.9
[M]- 351.15482 183.9
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