CID 513044

Chembl3143035

Structural Information

Molecular Formula
C18H22N2O5
SMILES
C#CCCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C18H22N2O5/c1-2-3-4-5-6-7-13-8-12-10-20(18(23)19-17(12)24-13)16-9-14(22)15(11-21)25-16/h1,8,10,14-16,21-22H,3-7,9,11H2/t14-,15+,16+/m0/s1
InChIKey
VZCJAFHSOJLVOC-ARFHVFGLSA-N
Compound name
6-hept-6-ynyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

346.15286 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16014 175.4
[M+Na]+ 369.14208 186.3
[M-H]- 345.14558 176.5
[M+NH4]+ 364.18668 185.1
[M+K]+ 385.11602 180.9
[M+H-H2O]+ 329.15012 161.7
[M+HCOO]- 391.15106 186.4
[M+CH3COO]- 405.16671 212.4
[M+Na-2H]- 367.12753 174.2
[M]+ 346.15231 174.7
[M]- 346.15341 174.7
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

No patent data available for this compound.