Tpbe (C33H44N2O10)

Structural Information

Molecular Formula

SMILES

CC(C)CCOC(=O)C1=C2C(=C(C=C1)OCC(CN3CCN(CC3)C(=O)/C=C/C4=CC(=C(C(=C4)OC)OC)OC)O)OCCO2

InChI

InChI=1S/C33H44N2O10/c1-22(2)10-15-44-33(38)25-7-8-26(32-30(25)42-16-17-43-32)45-21-24(36)20-34-11-13-35(14-12-34)29(37)9-6-23-18-27(39-3)31(41-5)28(19-23)40-4/h6-9,18-19,22,24,36H,10-17,20-21H2,1-5H3/b9-6+

InChIKey

BYACLYDBJDQHHY-RMKNXTFCSA-N

Compound name

3-methylbutyl 5-[2-hydroxy-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propoxy]-2,3-dihydro-1,4-benzodioxine-8-carboxylate

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]+	629.306876	251.4
[M+Na]+	651.288818	249.5
[M-H]-	627.292324	256.3
[M+NH4]+	646.333423	246.0
[M+K]+	667.262758	251.1
[M+H-H2O]+	611.296860	238.2
[M+HCOO]-	673.297801	254.8
[M+CH3COO]-	687.313451	265.9
[M+Na-2H]-	649.274266	244.2
[M]+	628.29905142	257.6
[M]-	628.30014858	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.306876

251.4

[M+Na]+

651.288818

249.5

[M-H]-

627.292324

256.3

[M+NH4]+

646.333423

246.0

[M+K]+

667.262758

251.1

[M+H-H2O]+

611.296860

238.2

[M+HCOO]-

673.297801

254.8

[M+CH3COO]-

687.313451

265.9

[M+Na-2H]-

649.274266

244.2

[M]+

628.29905142

257.6

[M]-

628.30014858

257.6

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

Tpbe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe