PubChemLite - Unii-96795y159d (C26H28O7S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)OC1=CC=C(C=C1)OCCC2=CC=C(C=C2)C[C@@H](C(=O)O)SCCC3=CC=C(C=C3)O

InChI

InChI=1S/C26H28O7S2/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(28)29)34-17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)/t25-/m0/s1

InChIKey

PGZGQQFVPOZCAQ-VWLOTQADSA-N

Compound name

(2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic 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]+	517.13488	219.4
[M+Na]+	539.11682	221.9
[M-H]-	515.12032	224.4
[M+NH4]+	534.16142	223.5
[M+K]+	555.09076	215.9
[M+H-H2O]+	499.12486	209.8
[M+HCOO]-	561.12580	225.9
[M+CH3COO]-	575.14145	234.1
[M+Na-2H]-	537.10227	218.2
[M]+	516.12705	226.0
[M]-	516.12815	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.13488

219.4

[M+Na]+

539.11682

221.9

[M-H]-

515.12032

224.4

[M+NH4]+

534.16142

223.5

[M+K]+

555.09076

215.9

[M+H-H2O]+

499.12486

209.8

[M+HCOO]-

561.12580

225.9

[M+CH3COO]-

575.14145

234.1

[M+Na-2H]-

537.10227

218.2

[M]+

516.12705

226.0

[M]-

516.12815

226.0

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

Unii-96795y159d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe