CID 511682

6-(3-[1,3]dioxan-2-yl-propyl)-3-((2r,4s,5r)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3h-uro[2,3]pyrimidin-2-one

Structural Information

Molecular Formula
C18H24N2O7
SMILES
C1COC(OC1)CCCC2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C18H24N2O7/c21-10-14-13(22)8-15(27-14)20-9-11-7-12(26-17(11)19-18(20)23)3-1-4-16-24-5-2-6-25-16/h7,9,13-16,21-22H,1-6,8,10H2/t13-,14+,15+/m0/s1
InChIKey
SVRRFVGAONKSBQ-RRFJBIMHSA-N
Compound name
6-[3-(1,3-dioxan-2-yl)propyl]-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

1
References

0
Patents

380.15836 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.16564 186.1
[M+Na]+ 403.14758 192.6
[M-H]- 379.15108 194.3
[M+NH4]+ 398.19218 192.8
[M+K]+ 419.12152 193.1
[M+H-H2O]+ 363.15562 179.4
[M+HCOO]- 425.15656 197.8
[M+CH3COO]- 439.17221 195.5
[M+Na-2H]- 401.13303 185.5
[M]+ 380.15781 189.9
[M]- 380.15891 189.9
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.