PubChemLite - Acetic acid, (2,4,6-trimethylphenoxy)-, 1,4-piperazinediyldi-2,1-ethanediyl ester, dihydrochloride (C30H42N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)OCC(=O)OCCN2CCN(CC2)CCOC(=O)COC3=C(C=C(C=C3C)C)C)C

InChI

InChI=1S/C30H42N2O6/c1-21-15-23(3)29(24(4)16-21)37-19-27(33)35-13-11-31-7-9-32(10-8-31)12-14-36-28(34)20-38-30-25(5)17-22(2)18-26(30)6/h15-18H,7-14,19-20H2,1-6H3

InChIKey

BDYOBRNIJUFYSV-UHFFFAOYSA-N

Compound name

2-[4-[2-[2-(2,4,6-trimethylphenoxy)acetyl]oxyethyl]piperazin-1-yl]ethyl 2-(2,4,6-trimethylphenoxy)acetate

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]+	527.31154	232.7
[M+Na]+	549.29348	235.6
[M-H]-	525.29698	238.3
[M+NH4]+	544.33808	235.5
[M+K]+	565.26742	232.3
[M+H-H2O]+	509.30152	220.1
[M+HCOO]-	571.30246	245.0
[M+CH3COO]-	585.31811	251.3
[M+Na-2H]-	547.27893	225.3
[M]+	526.30371	239.6
[M]-	526.30481	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.31154

232.7

[M+Na]+

549.29348

235.6

[M-H]-

525.29698

238.3

[M+NH4]+

544.33808

235.5

[M+K]+

565.26742

232.3

[M+H-H2O]+

509.30152

220.1

[M+HCOO]-

571.30246

245.0

[M+CH3COO]-

585.31811

251.3

[M+Na-2H]-

547.27893

225.3

[M]+

526.30371

239.6

[M]-

526.30481

239.6

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

Acetic acid, (2,4,6-trimethylphenoxy)-, 1,4-piperazinediyldi-2,1-ethanediyl ester, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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