PubChemLite - 3-isobutyl-5-isobutylidene-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione (C22H32N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32N2O5/c1-15(2)11-19-21(25)24(29-14-27-5)22(26)20(12-16(3)4)23(19)13-17-7-9-18(28-6)10-8-17/h7-11,15-16,20H,12-14H2,1-6H3/b19-11-/t20-/m0/s1

InChIKey

YPPJMOQDYMWWJK-FJZBCQJGSA-N

Compound name

(3S,5Z)-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-5-(2-methylpropylidene)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]+	405.23838	198.0
[M+Na]+	427.22032	203.4
[M-H]-	403.22382	201.3
[M+NH4]+	422.26492	206.5
[M+K]+	443.19426	200.5
[M+H-H2O]+	387.22836	188.4
[M+HCOO]-	449.22930	212.2
[M+CH3COO]-	463.24495	228.7
[M+Na-2H]-	425.20577	193.0
[M]+	404.23055	202.9
[M]-	404.23165	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.23838

198.0

[M+Na]+

427.22032

203.4

[M-H]-

403.22382

201.3

[M+NH4]+

422.26492

206.5

[M+K]+

443.19426

200.5

[M+H-H2O]+

387.22836

188.4

[M+HCOO]-

449.22930

212.2

[M+CH3COO]-

463.24495

228.7

[M+Na-2H]-

425.20577

193.0

[M]+

404.23055

202.9

[M]-

404.23165

202.9

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

3-isobutyl-5-isobutylidene-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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