PubChemLite - N-({6-[(4-cyano-2-fluorobenzyl)oxy]naphthalen-2-yl}sulfonyl)-d-glutamic acid (C23H19FN2O7S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C#N)F)COC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1

InChIKey

IRJUSGUHNFMVCK-OAQYLSRUSA-N

Compound name

(2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic 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]+	487.09698	221.3
[M+Na]+	509.07892	227.9
[M-H]-	485.08242	223.0
[M+NH4]+	504.12352	226.4
[M+K]+	525.05286	222.5
[M+H-H2O]+	469.08696	206.1
[M+HCOO]-	531.08790	228.4
[M+CH3COO]-	545.10355	241.1
[M+Na-2H]-	507.06437	220.0
[M]+	486.08915	219.2
[M]-	486.09025	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.09698

221.3

[M+Na]+

509.07892

227.9

[M-H]-

485.08242

223.0

[M+NH4]+

504.12352

226.4

[M+K]+

525.05286

222.5

[M+H-H2O]+

469.08696

206.1

[M+HCOO]-

531.08790

228.4

[M+CH3COO]-

545.10355

241.1

[M+Na-2H]-

507.06437

220.0

[M]+

486.08915

219.2

[M]-

486.09025

219.2

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

N-({6-[(4-cyano-2-fluorobenzyl)oxy]naphthalen-2-yl}sulfonyl)-d-glutamic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe