PubChemLite - (3s,5s)-3-benzyl-5-[(r)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione (C29H32N2O7)

Structural Information

Molecular Formula

SMILES

COCON1C(=O)[C@@H](N([C@H](C1=O)[C@@H](C2=CC=C(C=C2)OC)O)CC3=CC=C(C=C3)OC)CC4=CC=CC=C4

InChI

InChI=1S/C29H32N2O7/c1-35-19-38-31-28(33)25(17-20-7-5-4-6-8-20)30(18-21-9-13-23(36-2)14-10-21)26(29(31)34)27(32)22-11-15-24(37-3)16-12-22/h4-16,25-27,32H,17-19H2,1-3H3/t25-,26-,27+/m0/s1

InChIKey

AMWQRCNACLQIIW-GMQQYTKMSA-N

Compound name

(3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione

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]+	521.22823	226.7
[M+Na]+	543.21017	230.2
[M-H]-	519.21367	234.4
[M+NH4]+	538.25477	227.8
[M+K]+	559.18411	226.4
[M+H-H2O]+	503.21821	212.6
[M+HCOO]-	565.21915	239.8
[M+CH3COO]-	579.23480	245.3
[M+Na-2H]-	541.19562	222.8
[M]+	520.22040	230.4
[M]-	520.22150	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.22823

226.7

[M+Na]+

543.21017

230.2

[M-H]-

519.21367

234.4

[M+NH4]+

538.25477

227.8

[M+K]+

559.18411

226.4

[M+H-H2O]+

503.21821

212.6

[M+HCOO]-

565.21915

239.8

[M+CH3COO]-

579.23480

245.3

[M+Na-2H]-

541.19562

222.8

[M]+

520.22040

230.4

[M]-

520.22150

230.4

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

(3s,5s)-3-benzyl-5-[(r)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe