CID 5274083

3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)CC=C(CO)CO
InChI
InChI=1S/C22H26N2O4/c1-2-3-4-5-16-6-8-18(9-7-16)20-12-19-13-24(11-10-17(14-25)15-26)22(27)23-21(19)28-20/h6-10,12-13,25-26H,2-5,11,14-15H2,1H3
InChIKey
BRWYETIFMKOERT-UHFFFAOYSA-N
Compound name
3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.18927 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 194.2
[M+Na]+ 405.17849 202.1
[M-H]- 381.18199 197.4
[M+NH4]+ 400.22309 203.5
[M+K]+ 421.15243 196.5
[M+H-H2O]+ 365.18653 184.9
[M+HCOO]- 427.18747 211.2
[M+CH3COO]- 441.20312 215.5
[M+Na-2H]- 403.16394 194.8
[M]+ 382.18872 199.9
[M]- 382.18982 199.9
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.