CID 6479904

2-penten-4-ynoic acid, 5-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)tetrahydro-3,4-dihydroxy-2-furanyl]-, ethyl ester, (2z)-

Structural Information

Molecular Formula
C16H17N5O5
SMILES
CCOC(=O)/C=C\C#C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C16H17N5O5/c1-2-25-10(22)6-4-3-5-9-12(23)13(24)16(26-9)21-8-20-11-14(17)18-7-19-15(11)21/h4,6-9,12-13,16,23-24H,2H2,1H3,(H2,17,18,19)/b6-4-/t9-,12-,13-,16-/m1/s1
InChIKey
SMSZOVYYSNNBBI-YVVXWDDHSA-N
Compound name
ethyl (Z)-5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pent-2-en-4-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.12296 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.13024 180.0
[M+Na]+ 382.11218 189.5
[M-H]- 358.11568 177.8
[M+NH4]+ 377.15678 186.9
[M+K]+ 398.08612 184.4
[M+H-H2O]+ 342.12022 164.3
[M+HCOO]- 404.12116 189.2
[M+CH3COO]- 418.13681 214.4
[M+Na-2H]- 380.09763 177.1
[M]+ 359.12241 175.6
[M]- 359.12351 175.6
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

No patent data available for this compound.