PubChemLite - 2-[(5z)-5-[[3-benzyloxy-4-[(3-methoxyphenyl)methoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid (C27H23NO6S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)COC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=CC=CC=C4

InChI

InChI=1S/C27H23NO6S2/c1-32-21-9-5-8-20(12-21)17-33-22-11-10-19(13-23(22)34-16-18-6-3-2-4-7-18)14-24-26(31)28(15-25(29)30)27(35)36-24/h2-14H,15-17H2,1H3,(H,29,30)/b24-14-

InChIKey

VBAYIQALVTZLBU-OYKKKHCWSA-N

Compound name

2-[(5Z)-5-[[4-[(3-methoxyphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

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]+	522.10398	222.8
[M+Na]+	544.08592	228.6
[M-H]-	520.08942	232.2
[M+NH4]+	539.13052	228.7
[M+K]+	560.05986	221.2
[M+H-H2O]+	504.09396	213.8
[M+HCOO]-	566.09490	231.5
[M+CH3COO]-	580.11055	237.5
[M+Na-2H]-	542.07137	217.1
[M]+	521.09615	228.3
[M]-	521.09725	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.10398

222.8

[M+Na]+

544.08592

228.6

[M-H]-

520.08942

232.2

[M+NH4]+

539.13052

228.7

[M+K]+

560.05986

221.2

[M+H-H2O]+

504.09396

213.8

[M+HCOO]-

566.09490

231.5

[M+CH3COO]-

580.11055

237.5

[M+Na-2H]-

542.07137

217.1

[M]+

521.09615

228.3

[M]-

521.09725

228.3

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

2-[(5z)-5-[[3-benzyloxy-4-[(3-methoxyphenyl)methoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe