1809170-71-5 (C22H26N2O8S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)NC(=O)C2=C(C(=CC=C2)NC(=O)C)C(=O)O)OC

InChI

InChI=1S/C22H26N2O8S/c1-5-32-19-11-14(9-10-18(19)31-3)17(12-33(4,29)30)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(27)28/h6-11,17H,5,12H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t17-/m1/s1

InChIKey

LIFSPLXBVQQZHZ-QGZVFWFLSA-N

Compound name

2-acetamido-6-[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]carbamoyl]benzoic 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]+	479.148276	208.3
[M+Na]+	501.130218	210.8
[M-H]-	477.133724	212.8
[M+NH4]+	496.174823	214.2
[M+K]+	517.104158	209.2
[M+H-H2O]+	461.138260	199.2
[M+HCOO]-	523.139201	221.7
[M+CH3COO]-	537.154851	238.5
[M+Na-2H]-	499.115666	206.3
[M]+	478.14045142	215.1
[M]-	478.14154858	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.148276

208.3

[M+Na]+

501.130218

210.8

[M-H]-

477.133724

212.8

[M+NH4]+

496.174823

214.2

[M+K]+

517.104158

209.2

[M+H-H2O]+

461.138260

199.2

[M+HCOO]-

523.139201

221.7

[M+CH3COO]-

537.154851

238.5

[M+Na-2H]-

499.115666

206.3

[M]+

478.14045142

215.1

[M]-

478.14154858

215.1

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

1809170-71-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe