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

5
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

literature stripe

Patent stripe

patents stripe