PubChemLite - Dhdb (C21H27NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27NO7/c1-27-17-7-5-13(9-19(17)29-3)8-15(12-23)21(26,20(22)25)11-14-4-6-16(24)18(10-14)28-2/h4-7,9-10,15,23-24,26H,8,11-12H2,1-3H3,(H2,22,25)/t15-,21-/m0/s1

InChIKey

QHRABXYWCDWVQB-BTYIYWSLSA-N

Compound name

(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-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]+	406.18602	195.1
[M+Na]+	428.16796	198.8
[M-H]-	404.17146	197.1
[M+NH4]+	423.21256	203.0
[M+K]+	444.14190	197.0
[M+H-H2O]+	388.17600	186.9
[M+HCOO]-	450.17694	210.7
[M+CH3COO]-	464.19259	221.9
[M+Na-2H]-	426.15341	193.9
[M]+	405.17819	198.5
[M]-	405.17929	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.18602

195.1

[M+Na]+

428.16796

198.8

[M-H]-

404.17146

197.1

[M+NH4]+

423.21256

203.0

[M+K]+

444.14190

197.0

[M+H-H2O]+

388.17600

186.9

[M+HCOO]-

450.17694

210.7

[M+CH3COO]-

464.19259

221.9

[M+Na-2H]-

426.15341

193.9

[M]+

405.17819

198.5

[M]-

405.17929

198.5

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

Dhdb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe