CID 5276674

Chembl190125

Structural Information

Molecular Formula
C18H22N2O4
SMILES
CC1=CN(C(=O)NC1=O)CC2=CC=C(C=C2)CCCCCC(=O)O
InChI
InChI=1S/C18H22N2O4/c1-13-11-20(18(24)19-17(13)23)12-15-9-7-14(8-10-15)5-3-2-4-6-16(21)22/h7-11H,2-6,12H2,1H3,(H,21,22)(H,19,23,24)
InChIKey
JAEFDWNQYNAJNM-UHFFFAOYSA-N
Compound name
6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

330.15796 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 177.4
[M+Na]+ 353.14718 185.2
[M-H]- 329.15068 178.9
[M+NH4]+ 348.19178 187.3
[M+K]+ 369.12112 179.4
[M+H-H2O]+ 313.15522 168.2
[M+HCOO]- 375.15616 195.0
[M+CH3COO]- 389.17181 206.2
[M+Na-2H]- 351.13263 178.5
[M]+ 330.15741 179.7
[M]- 330.15851 179.7
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.