PubChemLite - 129229-92-1 (C35H50N2O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C35H50N2O10/c1-8-9-10-11-12-13-14-15-31(38)47-23-26-22-36(34(39)24-18-27(41-2)32(45-6)28(19-24)42-3)16-17-37(26)35(40)25-20-29(43-4)33(46-7)30(21-25)44-5/h18-21,26H,8-17,22-23H2,1-7H3

InChIKey

OYHTTZDJDLVHDP-UHFFFAOYSA-N

Compound name

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate

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]+	659.35384	258.3
[M+Na]+	681.33578	258.3
[M-H]-	657.33928	263.2
[M+NH4]+	676.38038	255.1
[M+K]+	697.30972	258.2
[M+H-H2O]+	641.34382	244.7
[M+HCOO]-	703.34476	268.5
[M+CH3COO]-	717.36041	274.5
[M+Na-2H]-	679.32123	248.4
[M]+	658.34601	271.3
[M]-	658.34711	271.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.35384

258.3

[M+Na]+

681.33578

258.3

[M-H]-

657.33928

263.2

[M+NH4]+

676.38038

255.1

[M+K]+

697.30972

258.2

[M+H-H2O]+

641.34382

244.7

[M+HCOO]-

703.34476

268.5

[M+CH3COO]-

717.36041

274.5

[M+Na-2H]-

679.32123

248.4

[M]+

658.34601

271.3

[M]-

658.34711

271.3

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

129229-92-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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