CID 11516051

5-[2-(cyclohexen-1-yl)ethynyl]-1-[(2r,3r,4r,5r)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C18H22N2O6
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CC3=CCCCC3)CO)O
InChI
InChI=1S/C18H22N2O6/c1-25-15-14(22)13(10-21)26-17(15)20-9-12(16(23)19-18(20)24)8-7-11-5-3-2-4-6-11/h5,9,13-15,17,21-22H,2-4,6,10H2,1H3,(H,19,23,24)/t13-,14-,15-,17-/m1/s1
InChIKey
XRZNTZINOHHYBJ-KCYZZUKISA-N
Compound name
5-[2-(cyclohexen-1-yl)ethynyl]-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1478 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.15508 181.4
[M+Na]+ 385.13702 190.1
[M-H]- 361.14052 182.5
[M+NH4]+ 380.18162 188.3
[M+K]+ 401.11096 184.0
[M+H-H2O]+ 345.14506 166.7
[M+HCOO]- 407.14600 189.1
[M+CH3COO]- 421.16165 211.5
[M+Na-2H]- 383.12247 177.9
[M]+ 362.14725 173.7
[M]- 362.14835 173.7
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.