(3s,5s)-3-[(r)-hydroxy-(4-methoxyphenyl)methyl]-5-isobutyl-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione (C26H34N2O7)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]1C(=O)N(C(=O)[C@@H](N1CC2=CC=C(C=C2)OC)[C@@H](C3=CC=C(C=C3)OC)O)OCOC

InChI

InChI=1S/C26H34N2O7/c1-17(2)14-22-25(30)28(35-16-32-3)26(31)23(24(29)19-8-12-21(34-5)13-9-19)27(22)15-18-6-10-20(33-4)11-7-18/h6-13,17,22-24,29H,14-16H2,1-5H3/t22-,23-,24+/m0/s1

InChIKey

CDESRMNXLKKZMW-KMDXXIMOSA-N

Compound name

(3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)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]+	487.243876	217.2
[M+Na]+	509.225818	221.0
[M-H]-	485.229324	222.2
[M+NH4]+	504.270423	220.7
[M+K]+	525.199758	218.6
[M+H-H2O]+	469.233860	205.5
[M+HCOO]-	531.234801	229.5
[M+CH3COO]-	545.250451	241.3
[M+Na-2H]-	507.211266	211.7
[M]+	486.23605142	222.6
[M]-	486.23714858	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.243876

217.2

[M+Na]+

509.225818

221.0

[M-H]-

485.229324

222.2

[M+NH4]+

504.270423

220.7

[M+K]+

525.199758

218.6

[M+H-H2O]+

469.233860

205.5

[M+HCOO]-

531.234801

229.5

[M+CH3COO]-

545.250451

241.3

[M+Na-2H]-

507.211266

211.7

[M]+

486.23605142

222.6

[M]-

486.23714858

222.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe