CID 513050

6-[3-(4-ethyl-phenoxy)-propyl]-3-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3h-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C22H26N2O6
SMILES
CCC1=CC=C(C=C1)OCCCC2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C22H26N2O6/c1-2-14-5-7-16(8-6-14)28-9-3-4-17-10-15-12-24(22(27)23-21(15)29-17)20-11-18(26)19(13-25)30-20/h5-8,10,12,18-20,25-26H,2-4,9,11,13H2,1H3/t18-,19+,20+/m0/s1
InChIKey
OOGZNDYBVSTYDC-XUVXKRRUSA-N
Compound name
6-[3-(4-ethylphenoxy)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

414.17908 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18636 196.8
[M+Na]+ 437.16830 205.1
[M-H]- 413.17180 204.8
[M+NH4]+ 432.21290 205.3
[M+K]+ 453.14224 202.3
[M+H-H2O]+ 397.17634 188.7
[M+HCOO]- 459.17728 213.2
[M+CH3COO]- 473.19293 220.3
[M+Na-2H]- 435.15375 195.5
[M]+ 414.17853 203.8
[M]- 414.17963 203.8
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.