PubChemLite - (3s,5s)-3-benzyl-5-[(r)-(4-fluorophenyl)-hydroxy-methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione (C28H29FN2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H29FN2O6/c1-35-18-37-31-27(33)24(16-19-6-4-3-5-7-19)30(17-20-8-14-23(36-2)15-9-20)25(28(31)34)26(32)21-10-12-22(29)13-11-21/h3-15,24-26,32H,16-18H2,1-2H3/t24-,25-,26+/m0/s1

InChIKey

LCSTYFCMAMKKNK-KKUQBAQOSA-N

Compound name

(3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-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]+	509.20824	224.0
[M+Na]+	531.19018	228.4
[M-H]-	507.19368	230.6
[M+NH4]+	526.23478	225.8
[M+K]+	547.16412	223.3
[M+H-H2O]+	491.19822	209.4
[M+HCOO]-	553.19916	236.3
[M+CH3COO]-	567.21481	242.8
[M+Na-2H]-	529.17563	219.7
[M]+	508.20041	225.1
[M]-	508.20151	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.20824

224.0

[M+Na]+

531.19018

228.4

[M-H]-

507.19368

230.6

[M+NH4]+

526.23478

225.8

[M+K]+

547.16412

223.3

[M+H-H2O]+

491.19822

209.4

[M+HCOO]-

553.19916

236.3

[M+CH3COO]-

567.21481

242.8

[M+Na-2H]-

529.17563

219.7

[M]+

508.20041

225.1

[M]-

508.20151

225.1

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)-(4-fluorophenyl)-hydroxy-methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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