CID 5287741

1-((2-hydroxyethoxy)methyl)-5-(3-(benzyloxy)benzyl)-6-hydroxypyrimidine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C21H22N2O6
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)CC3=C(N(C(=O)NC3=O)COCCO)O
InChI
InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
InChIKey
CAWXCABXSPTFRN-UHFFFAOYSA-N
Compound name
6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

398.1478 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15508 192.8
[M+Na]+ 421.13702 200.1
[M-H]- 397.14052 196.3
[M+NH4]+ 416.18162 198.6
[M+K]+ 437.11096 194.1
[M+H-H2O]+ 381.14506 181.6
[M+HCOO]- 443.14600 210.0
[M+CH3COO]- 457.16165 214.9
[M+Na-2H]- 419.12247 194.9
[M]+ 398.14725 195.9
[M]- 398.14835 195.9
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

patents stripe