PubChemLite - 86580-12-3 (C34H46N2O10)

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)CO)OCCO2

InChI

InChI=1S/C34H46N2O10/c1-23(2)10-15-45-34(39)26-7-8-27(33-31(26)43-16-17-44-33)46-22-25(21-37)20-35-11-13-36(14-12-35)30(38)9-6-24-18-28(40-3)32(42-5)29(19-24)41-4/h6-9,18-19,23,25,37H,10-17,20-22H2,1-5H3/b9-6+

InChIKey

GFRCTAXWRBVRGX-RMKNXTFCSA-N

Compound name

3-methylbutyl 5-[2-(hydroxymethyl)-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]+	643.32253	255.5
[M+Na]+	665.30447	253.2
[M-H]-	641.30797	260.3
[M+NH4]+	660.34907	249.6
[M+K]+	681.27841	254.7
[M+H-H2O]+	625.31251	242.2
[M+HCOO]-	687.31345	258.6
[M+CH3COO]-	701.32910	268.6
[M+Na-2H]-	663.28992	247.9
[M]+	642.31470	262.1
[M]-	642.31580	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.32253

255.5

[M+Na]+

665.30447

253.2

[M-H]-

641.30797

260.3

[M+NH4]+

660.34907

249.6

[M+K]+

681.27841

254.7

[M+H-H2O]+

625.31251

242.2

[M+HCOO]-

687.31345

258.6

[M+CH3COO]-

701.32910

268.6

[M+Na-2H]-

663.28992

247.9

[M]+

642.31470

262.1

[M]-

642.31580

262.1

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

86580-12-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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