CID 6480691

Chembl195243

Structural Information

Molecular Formula
C21H17NO5
SMILES
COC1=CC=CC=C1C2=CC=C(O2)/C=C(/C(=O)O)\NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H17NO5/c1-26-18-10-6-5-9-16(18)19-12-11-15(27-19)13-17(21(24)25)22-20(23)14-7-3-2-4-8-14/h2-13H,1H3,(H,22,23)(H,24,25)/b17-13-
InChIKey
CBWZZMBXSCEAIO-LGMDPLHJSA-N
Compound name
(Z)-2-benzamido-3-[5-(2-methoxyphenyl)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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11798 185.6
[M+Na]+ 386.09992 190.3
[M-H]- 362.10342 194.8
[M+NH4]+ 381.14452 196.4
[M+K]+ 402.07386 187.7
[M+H-H2O]+ 346.10796 177.0
[M+HCOO]- 408.10890 206.8
[M+CH3COO]- 422.12455 213.4
[M+Na-2H]- 384.08537 185.7
[M]+ 363.11015 187.1
[M]- 363.11125 187.1
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