PubChemLite - Chembl305245 (C34H50N2O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C34H50N2O8/c1-8-9-10-11-12-13-14-15-16-26-23-35(33(37)24-19-27(39-2)31(43-6)28(20-24)40-3)17-18-36(26)34(38)25-21-29(41-4)32(44-7)30(22-25)42-5/h19-22,26H,8-18,23H2,1-7H3

InChIKey

UHZXPDNSXARESJ-UHFFFAOYSA-N

Compound name

[3-decyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

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]+	615.36398	253.4
[M+Na]+	637.34592	254.6
[M-H]-	613.34942	258.4
[M+NH4]+	632.39052	252.4
[M+K]+	653.31986	252.6
[M+H-H2O]+	597.35396	239.9
[M+HCOO]-	659.35490	264.5
[M+CH3COO]-	673.37055	268.0
[M+Na-2H]-	635.33137	244.1
[M]+	614.35615	264.7
[M]-	614.35725	264.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.36398

253.4

[M+Na]+

637.34592

254.6

[M-H]-

613.34942

258.4

[M+NH4]+

632.39052

252.4

[M+K]+

653.31986

252.6

[M+H-H2O]+

597.35396

239.9

[M+HCOO]-

659.35490

264.5

[M+CH3COO]-

673.37055

268.0

[M+Na-2H]-

635.33137

244.1

[M]+

614.35615

264.7

[M]-

614.35725

264.7

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

Chembl305245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe