PubChemLite - N-5984 (C20H22ClNO5)

Structural Information

Molecular Formula

SMILES

C[C@H](CC1=CC2=C(C=C1)O[C@H](CO2)C(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O

InChI

InChI=1S/C20H22ClNO5/c1-12(22-10-16(23)14-3-2-4-15(21)9-14)7-13-5-6-17-18(8-13)26-11-19(27-17)20(24)25/h2-6,8-9,12,16,19,22-23H,7,10-11H2,1H3,(H,24,25)/t12-,16+,19-/m1/s1

InChIKey

XSOXUIXLUNBLJA-RNRVQEDPSA-N

Compound name

(2R)-6-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic 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]+	392.12593	191.6
[M+Na]+	414.10787	195.8
[M-H]-	390.11137	197.0
[M+NH4]+	409.15247	200.0
[M+K]+	430.08181	193.4
[M+H-H2O]+	374.11591	184.1
[M+HCOO]-	436.11685	200.6
[M+CH3COO]-	450.13250	219.0
[M+Na-2H]-	412.09332	192.8
[M]+	391.11810	194.0
[M]-	391.11920	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.12593

191.6

[M+Na]+

414.10787

195.8

[M-H]-

390.11137

197.0

[M+NH4]+

409.15247

200.0

[M+K]+

430.08181

193.4

[M+H-H2O]+

374.11591

184.1

[M+HCOO]-

436.11685

200.6

[M+CH3COO]-

450.13250

219.0

[M+Na-2H]-

412.09332

192.8

[M]+

391.11810

194.0

[M]-

391.11920

194.0

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

N-5984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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