PubChemLite - N-({6-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-d-glutamic acid (C23H20N2O7S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1COC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)C#N

InChI

InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-18-12-20(8-6-17(18)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1

InChIKey

PUHRQSFXADUGJW-OAQYLSRUSA-N

Compound name

(2R)-2-[[6-[(4-cyanophenyl)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]+	469.10640	220.6
[M+Na]+	491.08834	226.5
[M-H]-	467.09184	223.3
[M+NH4]+	486.13294	226.2
[M+K]+	507.06228	221.3
[M+H-H2O]+	451.09638	206.0
[M+HCOO]-	513.09732	228.5
[M+CH3COO]-	527.11297	237.6
[M+Na-2H]-	489.07379	220.2
[M]+	468.09857	219.0
[M]-	468.09967	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.10640

220.6

[M+Na]+

491.08834

226.5

[M-H]-

467.09184

223.3

[M+NH4]+

486.13294

226.2

[M+K]+

507.06228

221.3

[M+H-H2O]+

451.09638

206.0

[M+HCOO]-

513.09732

228.5

[M+CH3COO]-

527.11297

237.6

[M+Na-2H]-

489.07379

220.2

[M]+

468.09857

219.0

[M]-

468.09967

219.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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