CID 504631

Schembl12913118

Structural Information

Molecular Formula
C24H30N2O6
SMILES
CCCCCCCOC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C24H30N2O6/c1-2-3-4-5-6-11-30-18-9-7-16(8-10-18)20-12-17-14-26(24(29)25-23(17)32-20)22-13-19(28)21(15-27)31-22/h7-10,12,14,19,21-22,27-28H,2-6,11,13,15H2,1H3/t19-,21+,22+/m0/s1
InChIKey
CJPIYZMFUMUDOS-KSEOMHKRSA-N
Compound name
6-(4-heptoxyphenyl)-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

3
References

7
Patents

442.2104 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.21768 205.8
[M+Na]+ 465.19962 213.0
[M-H]- 441.20312 213.3
[M+NH4]+ 460.24422 213.0
[M+K]+ 481.17356 209.9
[M+H-H2O]+ 425.20766 197.2
[M+HCOO]- 487.20860 221.4
[M+CH3COO]- 501.22425 226.0
[M+Na-2H]- 463.18507 203.4
[M]+ 442.20985 213.3
[M]- 442.21095 213.3
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.