CID 6474891

Chembl1161516

Structural Information

Molecular Formula
C19H17NO5
SMILES
C\1NC/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)/C1=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C19H17NO5/c21-15-3-1-11(7-17(15)23)5-13-9-20-10-14(19(13)25)6-12-2-4-16(22)18(24)8-12/h1-8,20-24H,9-10H2/b13-5+,14-6+
InChIKey
XXLSPXONMWOWKM-ACFHMISVSA-N
Compound name
(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

339.1107 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11798 180.0
[M+Na]+ 362.09992 186.3
[M-H]- 338.10342 182.1
[M+NH4]+ 357.14452 188.6
[M+K]+ 378.07386 178.7
[M+H-H2O]+ 322.10796 171.8
[M+HCOO]- 384.10890 192.2
[M+CH3COO]- 398.12455 200.3
[M+Na-2H]- 360.08537 178.6
[M]+ 339.11015 172.7
[M]- 339.11125 172.7
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