PubChemLite - 129229-90-9 (C30H40N2O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=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/C30H40N2O10/c1-30(2,3)29(35)42-17-20-16-31(27(33)18-12-21(36-4)25(40-8)22(13-18)37-5)10-11-32(20)28(34)19-14-23(38-6)26(41-9)24(15-19)39-7/h12-15,20H,10-11,16-17H2,1-9H3

InChIKey

BXIGZIXGNMVVFJ-UHFFFAOYSA-N

Compound name

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

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]+	589.27558	236.2
[M+Na]+	611.25752	239.1
[M-H]-	587.26102	242.7
[M+NH4]+	606.30212	236.3
[M+K]+	627.23146	240.7
[M+H-H2O]+	571.26556	224.7
[M+HCOO]-	633.26650	246.9
[M+CH3COO]-	647.28215	261.0
[M+Na-2H]-	609.24297	230.6
[M]+	588.26775	247.4
[M]-	588.26885	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.27558

236.2

[M+Na]+

611.25752

239.1

[M-H]-

587.26102

242.7

[M+NH4]+

606.30212

236.3

[M+K]+

627.23146

240.7

[M+H-H2O]+

571.26556

224.7

[M+HCOO]-

633.26650

246.9

[M+CH3COO]-

647.28215

261.0

[M+Na-2H]-

609.24297

230.6

[M]+

588.26775

247.4

[M]-

588.26885

247.4

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

129229-90-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe