PubChemLite - Chembl173695 (C28H33NO6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)C(=O)NCC3=CC=CC=C3)OC

InChI

InChI=1S/C28H33NO6/c1-33-25-12-10-20(16-27(25)35-3)13-22(18-30)23(14-21-9-11-24(31)26(15-21)34-2)28(32)29-17-19-7-5-4-6-8-19/h4-12,15-16,22-23,30-31H,13-14,17-18H2,1-3H3,(H,29,32)/t22-,23+/m0/s1

InChIKey

NTNORNMKMVEDLE-XZOQPEGZSA-N

Compound name

(2R,3R)-N-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanamide

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]+	480.23805	218.1
[M+Na]+	502.21999	219.8
[M-H]-	478.22349	224.1
[M+NH4]+	497.26459	223.1
[M+K]+	518.19393	216.6
[M+H-H2O]+	462.22803	207.1
[M+HCOO]-	524.22897	235.0
[M+CH3COO]-	538.24462	238.4
[M+Na-2H]-	500.20544	214.8
[M]+	479.23022	222.2
[M]-	479.23132	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.23805

218.1

[M+Na]+

502.21999

219.8

[M-H]-

478.22349

224.1

[M+NH4]+

497.26459

223.1

[M+K]+

518.19393

216.6

[M+H-H2O]+

462.22803

207.1

[M+HCOO]-

524.22897

235.0

[M+CH3COO]-

538.24462

238.4

[M+Na-2H]-

500.20544

214.8

[M]+

479.23022

222.2

[M]-

479.23132

222.2

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

Chembl173695

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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