PubChemLite - 3-((4-(4-fluorophenoxy)benzenesulfonyl)-(1-hydroxycarbamoylcyclopentyl)amino)propionic acid (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	202.8
[M+Na]+	489.11022	205.0
[M-H]-	465.11372	208.8
[M+NH4]+	484.15482	212.3
[M+K]+	505.08416	202.8
[M+H-H2O]+	449.11826	194.6
[M+HCOO]-	511.11920	215.9
[M+CH3COO]-	525.13485	229.8
[M+Na-2H]-	487.09567	203.5
[M]+	466.12045	203.9
[M]-	466.12155	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.12828

202.8

[M+Na]+

489.11022

205.0

[M-H]-

465.11372

208.8

[M+NH4]+

484.15482

212.3

[M+K]+

505.08416

202.8

[M+H-H2O]+

449.11826

194.6

[M+HCOO]-

511.11920

215.9

[M+CH3COO]-

525.13485

229.8

[M+Na-2H]-

487.09567

203.5

[M]+

466.12045

203.9

[M]-

466.12155

203.9

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

3-((4-(4-fluorophenoxy)benzenesulfonyl)-(1-hydroxycarbamoylcyclopentyl)amino)propionic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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