PubChemLite - 99616-23-6 (C27H26N4O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N=C2N(C(=O)CS2)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C27H26N4O6S/c1-16-5-9-20(10-6-16)29-27-31(23(32)15-38-27)30-26(34)17-7-11-19(12-8-17)28-25(33)18-13-21(35-2)24(37-4)22(14-18)36-3/h5-14H,15H2,1-4H3,(H,28,33)(H,30,34)

InChIKey

WFLMECINXRRRJV-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxy-N-[4-[[2-(4-methylphenyl)imino-4-oxo-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]+	535.16458	226.7
[M+Na]+	557.14652	230.9
[M-H]-	533.15002	239.6
[M+NH4]+	552.19112	232.0
[M+K]+	573.12046	227.3
[M+H-H2O]+	517.15456	215.6
[M+HCOO]-	579.15550	244.9
[M+CH3COO]-	593.17115	255.2
[M+Na-2H]-	555.13197	223.4
[M]+	534.15675	232.4
[M]-	534.15785	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.16458

226.7

[M+Na]+

557.14652

230.9

[M-H]-

533.15002

239.6

[M+NH4]+

552.19112

232.0

[M+K]+

573.12046

227.3

[M+H-H2O]+

517.15456

215.6

[M+HCOO]-

579.15550

244.9

[M+CH3COO]-

593.17115

255.2

[M+Na-2H]-

555.13197

223.4

[M]+

534.15675

232.4

[M]-

534.15785

232.4

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

99616-23-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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