PubChemLite - [(r)-[(2s,6s)-6-isobutyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxo-piperazin-2-yl]-phenyl-methyl] methanesulfonate (C26H34N2O8S)

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=CC=C3)OS(=O)(=O)C)OCOC

InChI

InChI=1S/C26H34N2O8S/c1-18(2)15-22-25(29)28(35-17-33-3)26(30)23(27(22)16-19-11-13-21(34-4)14-12-19)24(36-37(5,31)32)20-9-7-6-8-10-20/h6-14,18,22-24H,15-17H2,1-5H3/t22-,23-,24+/m0/s1

InChIKey

PGNZDRNLZFLDNR-KMDXXIMOSA-N

Compound name

[(R)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]-phenylmethyl] methanesulfonate

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]+	535.21088	223.7
[M+Na]+	557.19282	226.9
[M-H]-	533.19632	229.6
[M+NH4]+	552.23742	225.9
[M+K]+	573.16676	224.6
[M+H-H2O]+	517.20086	212.8
[M+HCOO]-	579.20180	231.8
[M+CH3COO]-	593.21745	246.8
[M+Na-2H]-	555.17827	219.9
[M]+	534.20305	232.1
[M]-	534.20415	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.21088

223.7

[M+Na]+

557.19282

226.9

[M-H]-

533.19632

229.6

[M+NH4]+

552.23742

225.9

[M+K]+

573.16676

224.6

[M+H-H2O]+

517.20086

212.8

[M+HCOO]-

579.20180

231.8

[M+CH3COO]-

593.21745

246.8

[M+Na-2H]-

555.17827

219.9

[M]+

534.20305

232.1

[M]-

534.20415

232.1

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

[(r)-[(2s,6s)-6-isobutyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxo-piperazin-2-yl]-phenyl-methyl] methanesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe