PubChemLite - Clx-0921 (C28H25NO7S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1)/C=C(\C2=CC=C(C=C2)OC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)/C(=O)OC)OC

InChI

InChI=1S/C28H25NO7S/c1-33-22-12-18(13-23(16-22)34-2)14-24(27(31)35-3)19-6-10-21(11-7-19)36-20-8-4-17(5-9-20)15-25-26(30)29-28(32)37-25/h4-14,16,25H,15H2,1-3H3,(H,29,30,32)/b24-14+

InChIKey

IVAQJHSXBVHUQT-ZVHZXABRSA-N

Compound name

methyl (E)-3-(3,5-dimethoxyphenyl)-2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate

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]+	520.14248	223.7
[M+Na]+	542.12442	228.3
[M-H]-	518.12792	233.7
[M+NH4]+	537.16902	228.9
[M+K]+	558.09836	223.5
[M+H-H2O]+	502.13246	213.6
[M+HCOO]-	564.13340	236.0
[M+CH3COO]-	578.14905	239.4
[M+Na-2H]-	540.10987	217.1
[M]+	519.13465	229.2
[M]-	519.13575	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.14248

223.7

[M+Na]+

542.12442

228.3

[M-H]-

518.12792

233.7

[M+NH4]+

537.16902

228.9

[M+K]+

558.09836

223.5

[M+H-H2O]+

502.13246

213.6

[M+HCOO]-

564.13340

236.0

[M+CH3COO]-

578.14905

239.4

[M+Na-2H]-

540.10987

217.1

[M]+

519.13465

229.2

[M]-

519.13575

229.2

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

Clx-0921

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe