PubChemLite - Dtxsid901035845 (C33H62N6O6)

Structural Information

Molecular Formula

SMILES

CCC(COC(=O)CCN1CCN(CC1)CC)(COC(=O)CCN2CCN(CC2)CC)COC(=O)CCN3CCN(CC3)CC

InChI

InChI=1S/C33H62N6O6/c1-5-33(27-43-30(40)9-12-37-21-15-34(6-2)16-22-37,28-44-31(41)10-13-38-23-17-35(7-3)18-24-38)29-45-32(42)11-14-39-25-19-36(8-4)20-26-39/h5-29H2,1-4H3

InChIKey

RVEWQNPHEXHOOJ-UHFFFAOYSA-N

Compound name

2,2-bis[3-(4-ethylpiperazin-1-yl)propanoyloxymethyl]butyl 3-(4-ethylpiperazin-1-yl)propanoate

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]+	639.48038	258.5
[M+Na]+	661.46232	251.0
[M-H]-	637.46582	254.7
[M+NH4]+	656.50692	249.8
[M+K]+	677.43626	247.8
[M+H-H2O]+	621.47036	243.7
[M+HCOO]-	683.47130	253.9
[M+CH3COO]-	697.48695	266.6
[M+Na-2H]-	659.44777	248.6
[M]+	638.47255	256.6
[M]-	638.47365	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.48038

258.5

[M+Na]+

661.46232

251.0

[M-H]-

637.46582

254.7

[M+NH4]+

656.50692

249.8

[M+K]+

677.43626

247.8

[M+H-H2O]+

621.47036

243.7

[M+HCOO]-

683.47130

253.9

[M+CH3COO]-

697.48695

266.6

[M+Na-2H]-

659.44777

248.6

[M]+

638.47255

256.6

[M]-

638.47365

256.6

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

Dtxsid901035845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe