99616-19-0 (C26H24N4O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)NN3C(=O)CSC3=NC4=CC=CC=C4

InChI

InChI=1S/C26H24N4O6S/c1-34-20-13-17(14-21(35-2)23(20)36-3)24(32)27-19-11-9-16(10-12-19)25(33)29-30-22(31)15-37-26(30)28-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3,(H,27,32)(H,29,33)

InChIKey

VYTGDWDBUONDOH-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxy-N-[4-[(4-oxo-2-phenylimino-1,3-thiazolidin-3-yl)carbamoyl]phenyl]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	521.148936	221.8
[M+Na]+	543.130878	225.7
[M-H]-	519.134384	234.5
[M+NH4]+	538.175483	227.5
[M+K]+	559.104818	222.1
[M+H-H2O]+	503.138920	210.6
[M+HCOO]-	565.139861	240.4
[M+CH3COO]-	579.155511	251.0
[M+Na-2H]-	541.116326	219.7
[M]+	520.14111142	226.8
[M]-	520.14220858	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.148936

221.8

[M+Na]+

543.130878

225.7

[M-H]-

519.134384

234.5

[M+NH4]+

538.175483

227.5

[M+K]+

559.104818

222.1

[M+H-H2O]+

503.138920

210.6

[M+HCOO]-

565.139861

240.4

[M+CH3COO]-

579.155511

251.0

[M+Na-2H]-

541.116326

219.7

[M]+

520.14111142

226.8

[M]-

520.14220858

226.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

99616-19-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe