PubChemLite - 2-[2-(4-methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid (C27H30O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CCSC(CC2=CC=C(C=C2)CCOC3=CC=C(C=C3)OS(=O)(=O)C)C(=O)O

InChI

InChI=1S/C27H30O6S2/c1-20-3-5-22(6-4-20)16-18-34-26(27(28)29)19-23-9-7-21(8-10-23)15-17-32-24-11-13-25(14-12-24)33-35(2,30)31/h3-14,26H,15-19H2,1-2H3,(H,28,29)

InChIKey

CIHMPKKTGUOBBS-UHFFFAOYSA-N

Compound name

2-[2-(4-methylphenyl)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]+	515.15568	221.5
[M+Na]+	537.13762	224.6
[M-H]-	513.14112	227.8
[M+NH4]+	532.18222	226.6
[M+K]+	553.11156	218.3
[M+H-H2O]+	497.14566	211.6
[M+HCOO]-	559.14660	229.0
[M+CH3COO]-	573.16225	236.9
[M+Na-2H]-	535.12307	219.6
[M]+	514.14785	228.8
[M]-	514.14895	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.15568

221.5

[M+Na]+

537.13762

224.6

[M-H]-

513.14112

227.8

[M+NH4]+

532.18222

226.6

[M+K]+

553.11156

218.3

[M+H-H2O]+

497.14566

211.6

[M+HCOO]-

559.14660

229.0

[M+CH3COO]-

573.16225

236.9

[M+Na-2H]-

535.12307

219.6

[M]+

514.14785

228.8

[M]-

514.14895

228.8

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

2-[2-(4-methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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