PubChemLite - Agn-201904 (C25H25N3O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2S(=O)(=O)C4=CC=C(C=C4)OCC(=O)O)C=CC(=C3)OC

InChI

InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)

InChIKey

PPCGSVWOZKNPCX-UHFFFAOYSA-N

Compound name

2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]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]+	560.11562	228.0
[M+Na]+	582.09756	236.2
[M-H]-	558.10106	234.4
[M+NH4]+	577.14216	230.9
[M+K]+	598.07150	231.6
[M+H-H2O]+	542.10560	219.7
[M+HCOO]-	604.10654	234.7
[M+CH3COO]-	618.12219	245.4
[M+Na-2H]-	580.08301	227.4
[M]+	559.10779	240.9
[M]-	559.10889	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.11562

228.0

[M+Na]+

582.09756

236.2

[M-H]-

558.10106

234.4

[M+NH4]+

577.14216

230.9

[M+K]+

598.07150

231.6

[M+H-H2O]+

542.10560

219.7

[M+HCOO]-

604.10654

234.7

[M+CH3COO]-

618.12219

245.4

[M+Na-2H]-

580.08301

227.4

[M]+

559.10779

240.9

[M]-

559.10889

240.9

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

Agn-201904

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe