CID 6480698

Chembl364976

Structural Information

Molecular Formula
C21H17NO5
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(O2)C3=CC=CC(=C3)CO)/C(=O)O
InChI
InChI=1S/C21H17NO5/c23-13-14-5-4-8-16(11-14)19-10-9-17(27-19)12-18(21(25)26)22-20(24)15-6-2-1-3-7-15/h1-12,23H,13H2,(H,22,24)(H,25,26)/b18-12-
InChIKey
HRBLIAFLKHFDIE-PDGQHHTCSA-N
Compound name
(Z)-2-benzamido-3-[5-[3-(hydroxymethyl)phenyl]furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

363.1107 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11798 185.6
[M+Na]+ 386.09992 189.8
[M-H]- 362.10342 193.4
[M+NH4]+ 381.14452 195.7
[M+K]+ 402.07386 186.4
[M+H-H2O]+ 346.10796 177.2
[M+HCOO]- 408.10890 205.3
[M+CH3COO]- 422.12455 211.2
[M+Na-2H]- 384.08537 185.3
[M]+ 363.11015 185.3
[M]- 363.11125 185.3
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