PubChemLite - 99616-21-4 (C26H23ClN4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H23ClN4O6S/c1-35-20-12-16(13-21(36-2)23(20)37-3)24(33)28-18-8-4-15(5-9-18)25(34)30-31-22(32)14-38-26(31)29-19-10-6-17(27)7-11-19/h4-13H,14H2,1-3H3,(H,28,33)(H,30,34)

InChIKey

YFCQBYIFSXIVFK-UHFFFAOYSA-N

Compound name

N-[4-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide

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]+	555.10994	229.3
[M+Na]+	577.09188	234.7
[M-H]-	553.09538	242.4
[M+NH4]+	572.13648	234.9
[M+K]+	593.06582	230.1
[M+H-H2O]+	537.09992	219.2
[M+HCOO]-	599.10086	243.5
[M+CH3COO]-	613.11651	255.5
[M+Na-2H]-	575.07733	226.1
[M]+	554.10211	237.4
[M]-	554.10321	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.10994

229.3

[M+Na]+

577.09188

234.7

[M-H]-

553.09538

242.4

[M+NH4]+

572.13648

234.9

[M+K]+

593.06582

230.1

[M+H-H2O]+

537.09992

219.2

[M+HCOO]-

599.10086

243.5

[M+CH3COO]-

613.11651

255.5

[M+Na-2H]-

575.07733

226.1

[M]+

554.10211

237.4

[M]-

554.10321

237.4

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

99616-21-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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