CID 2392265

728907-98-0

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 201.6
[M+Na]+ 468.08358 208.5
[M-H]- 444.08708 209.3
[M+NH4]+ 463.12818 207.7
[M+K]+ 484.05752 206.5
[M+H-H2O]+ 428.09162 192.1
[M+HCOO]- 490.09256 216.8
[M+CH3COO]- 504.10821 228.1
[M+Na-2H]- 466.06903 200.1
[M]+ 445.09381 211.3
[M]- 445.09491 211.3
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

No patent data available for this compound.