PubChemLite - Cp-471358 (C21H23FN2O7S)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)(C(=O)NO)N(CCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)F

InChI

InChI=1S/C21H23FN2O7S/c22-15-3-5-16(6-4-15)31-17-7-9-18(10-8-17)32(29,30)24(14-11-19(25)26)21(20(27)23-28)12-1-2-13-21/h3-10,28H,1-2,11-14H2,(H,23,27)(H,25,26)

InChIKey

VHHGUBHZBLPTKL-UHFFFAOYSA-N

Compound name

3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclopentyl]amino]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]+	467.12828	200.8
[M+Na]+	489.11022	205.3
[M+NH4]+	484.15482	204.5
[M+K]+	505.08416	201.8
[M-H]-	465.11372	200.6
[M+Na-2H]-	487.09567	206.2
[M]+	466.12045	201.2
[M]-	466.12155	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.12828

200.8

[M+Na]+

489.11022

205.3

[M+NH4]+

484.15482

204.5

[M+K]+

505.08416

201.8

[M-H]-

465.11372

200.6

[M+Na-2H]-

487.09567

206.2

[M]+

466.12045

201.2

[M]-

466.12155

201.2

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

Cp-471358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe