PubChemLite - [(1r)-1-[(2s,6s)-6-isobutyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxo-piperazin-2-yl]-2-methyl-propyl] methanesulfonate (C23H36N2O8S)

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](C(C)C)OS(=O)(=O)C)OCOC

InChI

InChI=1S/C23H36N2O8S/c1-15(2)12-19-22(26)25(32-14-30-5)23(27)20(21(16(3)4)33-34(7,28)29)24(19)13-17-8-10-18(31-6)11-9-17/h8-11,15-16,19-21H,12-14H2,1-7H3/t19-,20-,21+/m0/s1

InChIKey

FTQNVHCPDRALQU-PCCBWWKXSA-N

Compound name

[(1R)-1-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]-2-methylpropyl] 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]+	501.22652	213.0
[M+Na]+	523.20846	216.3
[M-H]-	499.21196	215.9
[M+NH4]+	518.25306	217.3
[M+K]+	539.18240	215.2
[M+H-H2O]+	483.21650	204.1
[M+HCOO]-	545.21744	219.9
[M+CH3COO]-	559.23309	242.9
[M+Na-2H]-	521.19391	207.5
[M]+	500.21869	222.9
[M]-	500.21979	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.22652

213.0

[M+Na]+

523.20846

216.3

[M-H]-

499.21196

215.9

[M+NH4]+

518.25306

217.3

[M+K]+

539.18240

215.2

[M+H-H2O]+

483.21650

204.1

[M+HCOO]-

545.21744

219.9

[M+CH3COO]-

559.23309

242.9

[M+Na-2H]-

521.19391

207.5

[M]+

500.21869

222.9

[M]-

500.21979

222.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe