PubChemLite - 99616-22-5 (C27H26N4O7S)

Structural Information

Molecular Formula

SMILES

COC1=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/C27H26N4O7S/c1-35-20-11-9-19(10-12-20)29-27-31(23(32)15-39-27)30-26(34)16-5-7-18(8-6-16)28-25(33)17-13-21(36-2)24(38-4)22(14-17)37-3/h5-14H,15H2,1-4H3,(H,28,33)(H,30,34)

InChIKey

WPRCMJVEESEWJH-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxy-N-[4-[[2-(4-methoxyphenyl)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]+	551.15948	228.5
[M+Na]+	573.14142	232.1
[M-H]-	549.14492	241.3
[M+NH4]+	568.18602	233.0
[M+K]+	589.11536	229.5
[M+H-H2O]+	533.14946	217.2
[M+HCOO]-	595.15040	246.8
[M+CH3COO]-	609.16605	257.5
[M+Na-2H]-	571.12687	225.7
[M]+	550.15165	235.5
[M]-	550.15275	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.15948

228.5

[M+Na]+

573.14142

232.1

[M-H]-

549.14492

241.3

[M+NH4]+

568.18602

233.0

[M+K]+

589.11536

229.5

[M+H-H2O]+

533.14946

217.2

[M+HCOO]-

595.15040

246.8

[M+CH3COO]-

609.16605

257.5

[M+Na-2H]-

571.12687

225.7

[M]+

550.15165

235.5

[M]-

550.15275

235.5

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

99616-22-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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