PubChemLite - (3z,5s)-3-[(2-fluorophenyl)methylene]-5-isobutyl-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione (C25H29FN2O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]1C(=O)N(C(=O)/C(=C/C2=CC=CC=C2F)/N1CC3=CC=C(C=C3)OC)OCOC

InChI

InChI=1S/C25H29FN2O5/c1-17(2)13-22-24(29)28(33-16-31-3)25(30)23(14-19-7-5-6-8-21(19)26)27(22)15-18-9-11-20(32-4)12-10-18/h5-12,14,17,22H,13,15-16H2,1-4H3/b23-14-/t22-/m0/s1

InChIKey

WSRIJBDBRXESEL-MQXJPVLKSA-N

Compound name

(3Z,5S)-3-[(2-fluorophenyl)methylidene]-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]+	457.21333	211.6
[M+Na]+	479.19527	217.7
[M-H]-	455.19877	216.7
[M+NH4]+	474.23987	217.3
[M+K]+	495.16921	212.7
[M+H-H2O]+	439.20331	198.9
[M+HCOO]-	501.20425	225.6
[M+CH3COO]-	515.21990	236.6
[M+Na-2H]-	477.18072	206.8
[M]+	456.20550	214.3
[M]-	456.20660	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.21333

211.6

[M+Na]+

479.19527

217.7

[M-H]-

455.19877

216.7

[M+NH4]+

474.23987

217.3

[M+K]+

495.16921

212.7

[M+H-H2O]+

439.20331

198.9

[M+HCOO]-

501.20425

225.6

[M+CH3COO]-

515.21990

236.6

[M+Na-2H]-

477.18072

206.8

[M]+

456.20550

214.3

[M]-

456.20660

214.3

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

(3z,5s)-3-[(2-fluorophenyl)methylene]-5-isobutyl-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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