CID 2392265

4-(2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoic acid

Structural Information

Molecular Formula
C20H19N3O7S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC(=O)NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H19N3O7S/c1-27-14-8-12(9-15(28-2)17(14)29-3)18-22-23-20(30-18)31-10-16(24)21-13-6-4-11(5-7-13)19(25)26/h4-9H,10H2,1-3H3,(H,21,24)(H,25,26)
InChIKey
JEYPTAVKLRNUSR-UHFFFAOYSA-N
Compound name
4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

445.09436 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.10164 203.1
[M+Na]+ 468.08358 213.9
[M+NH4]+ 463.12818 206.3
[M+K]+ 484.05752 210.5
[M-H]- 444.08708 206.4
[M+Na-2H]- 466.06903 207.5
[M]+ 445.09381 205.7
[M]- 445.09491 205.7
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

No patent data available for this compound.