PubChemLite - 129229-91-0 (C33H46N2O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=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/C33H46N2O10/c1-8-9-10-11-12-13-29(36)45-21-24-20-34(32(37)22-16-25(39-2)30(43-6)26(17-22)40-3)14-15-35(24)33(38)23-18-27(41-4)31(44-7)28(19-23)42-5/h16-19,24H,8-15,20-21H2,1-7H3

InChIKey

HRAVCYOABUOCGK-UHFFFAOYSA-N

Compound name

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

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]+	631.32253	251.1
[M+Na]+	653.30447	259.6
[M+NH4]+	648.34907	250.7
[M+K]+	669.27841	256.0
[M-H]-	629.30797	251.4
[M+Na-2H]-	651.28992	251.4
[M]+	630.31470	251.8
[M]-	630.31580	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.32253

251.1

[M+Na]+

653.30447

259.6

[M+NH4]+

648.34907

250.7

[M+K]+

669.27841

256.0

[M-H]-

629.30797

251.4

[M+Na-2H]-

651.28992

251.4

[M]+

630.31470

251.8

[M]-

630.31580

251.8

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

129229-91-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe