PubChemLite - Schembl2835951 (C22H23FN2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N(CC(=O)O)S(=O)(=O)C

InChI

InChI=1S/C22H23FN2O7S/c1-12(2)31-18-9-15-17(10-16(18)25(11-19(26)27)33(4,29)30)32-21(20(15)22(28)24-3)13-5-7-14(23)8-6-13/h5-10,12H,11H2,1-4H3,(H,24,28)(H,26,27)

InChIKey

SKMBYYFBNGDMAN-UHFFFAOYSA-N

Compound name

2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-1-benzofuran-6-yl]-methylsulfonylamino]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]+	479.12828	210.0
[M+Na]+	501.11022	216.3
[M-H]-	477.11372	217.7
[M+NH4]+	496.15482	218.8
[M+K]+	517.08416	215.7
[M+H-H2O]+	461.11826	201.8
[M+HCOO]-	523.11920	224.7
[M+CH3COO]-	537.13485	241.3
[M+Na-2H]-	499.09567	209.6
[M]+	478.12045	219.4
[M]-	478.12155	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.12828

210.0

[M+Na]+

501.11022

216.3

[M-H]-

477.11372

217.7

[M+NH4]+

496.15482

218.8

[M+K]+

517.08416

215.7

[M+H-H2O]+

461.11826

201.8

[M+HCOO]-

523.11920

224.7

[M+CH3COO]-

537.13485

241.3

[M+Na-2H]-

499.09567

209.6

[M]+

478.12045

219.4

[M]-

478.12155

219.4

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

Schembl2835951

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe