PubChemLite - Brn 0867091 (C31H48N2O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CN1CCN(CC1)CCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC)/C)/C)C

InChI

InChI=1S/C31H48N2O5/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-32-16-18-33(19-17-32)20-21-38-31(34)27-22-28(35-5)30(37-7)29(23-27)36-6/h10,12,14,22-23H,8-9,11,13,15-21H2,1-7H3/b25-12+,26-14+

InChIKey

SJPHNVRIVFJQPR-MGSBAHLOSA-N

Compound name

2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate

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]+	529.36358	235.9
[M+Na]+	551.34552	235.4
[M-H]-	527.34902	236.9
[M+NH4]+	546.39012	238.6
[M+K]+	567.31946	231.1
[M+H-H2O]+	511.35356	224.8
[M+HCOO]-	573.35450	245.3
[M+CH3COO]-	587.37015	251.1
[M+Na-2H]-	549.33097	225.7
[M]+	528.35575	240.9
[M]-	528.35685	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.36358

235.9

[M+Na]+

551.34552

235.4

[M-H]-

527.34902

236.9

[M+NH4]+

546.39012

238.6

[M+K]+

567.31946

231.1

[M+H-H2O]+

511.35356

224.8

[M+HCOO]-

573.35450

245.3

[M+CH3COO]-

587.37015

251.1

[M+Na-2H]-

549.33097

225.7

[M]+

528.35575

240.9

[M]-

528.35685

240.9

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

Brn 0867091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe