PubChemLite - Chembl173094 (C27H31NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H31NO6/c1-33-25-11-9-19(15-26(25)34-2)12-21(17-29)22(13-20-8-10-23(30)24(31)14-20)27(32)28-16-18-6-4-3-5-7-18/h3-11,14-15,21-22,29-31H,12-13,16-17H2,1-2H3,(H,28,32)/t21-,22+/m0/s1

InChIKey

JKHKFUYVNGJZKK-FCHUYYIVSA-N

Compound name

(2R,3R)-N-benzyl-2-[(3,4-dihydroxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanamide

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]+	466.22243	213.4
[M+Na]+	488.20437	215.0
[M-H]-	464.20787	218.2
[M+NH4]+	483.24897	218.3
[M+K]+	504.17831	211.4
[M+H-H2O]+	448.21241	202.9
[M+HCOO]-	510.21335	229.1
[M+CH3COO]-	524.22900	233.6
[M+Na-2H]-	486.18982	210.2
[M]+	465.21460	215.3
[M]-	465.21570	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.22243

213.4

[M+Na]+

488.20437

215.0

[M-H]-

464.20787

218.2

[M+NH4]+

483.24897

218.3

[M+K]+

504.17831

211.4

[M+H-H2O]+

448.21241

202.9

[M+HCOO]-

510.21335

229.1

[M+CH3COO]-

524.22900

233.6

[M+Na-2H]-

486.18982

210.2

[M]+

465.21460

215.3

[M]-

465.21570

215.3

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

Chembl173094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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