PubChemLite - Schembl6811769 (C26H26ClN3O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl

InChI

InChI=1S/C26H26ClN3O6S/c1-4-35-24(31)15-36-19-7-5-6-16(12-19)25(32)28-17-8-10-18(11-9-17)29-26(37)30-21-13-20(27)22(33-2)14-23(21)34-3/h5-14H,4,15H2,1-3H3,(H,28,32)(H2,29,30,37)

InChIKey

VKNIWVLPBPNNPI-UHFFFAOYSA-N

Compound name

ethyl 2-[3-[[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]carbamoyl]phenoxy]acetate

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]+	544.13038	226.4
[M+Na]+	566.11232	229.9
[M-H]-	542.11582	235.6
[M+NH4]+	561.15692	231.4
[M+K]+	582.08626	225.5
[M+H-H2O]+	526.12036	216.4
[M+HCOO]-	588.12130	240.0
[M+CH3COO]-	602.13695	252.3
[M+Na-2H]-	564.09777	224.6
[M]+	543.12255	235.7
[M]-	543.12365	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.13038

226.4

[M+Na]+

566.11232

229.9

[M-H]-

542.11582

235.6

[M+NH4]+

561.15692

231.4

[M+K]+

582.08626

225.5

[M+H-H2O]+

526.12036

216.4

[M+HCOO]-

588.12130

240.0

[M+CH3COO]-

602.13695

252.3

[M+Na-2H]-

564.09777

224.6

[M]+

543.12255

235.7

[M]-

543.12365

235.7

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

Schembl6811769

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe