PubChemLite - Brn 0585635 (C28H42N2O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C\CN1CCCN(CC1)CC2=CC3=C(C=C2)OCO3)/C)/C)C

InChI

InChI=1S/C28H42N2O2/c1-23(2)8-5-9-24(3)10-6-11-25(4)14-17-29-15-7-16-30(19-18-29)21-26-12-13-27-28(20-26)32-22-31-27/h8,10,12-14,20H,5-7,9,11,15-19,21-22H2,1-4H3/b24-10+,25-14-

InChIKey

AEBAPUKTZYBOMY-ABMJGSPESA-N

Compound name

1-(1,3-benzodioxol-5-ylmethyl)-4-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,4-diazepane

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]+	439.33190	213.7
[M+Na]+	461.31384	212.9
[M-H]-	437.31734	218.0
[M+NH4]+	456.35844	219.5
[M+K]+	477.28778	211.9
[M+H-H2O]+	421.32188	203.9
[M+HCOO]-	483.32282	221.6
[M+CH3COO]-	497.33847	231.4
[M+Na-2H]-	459.29929	207.0
[M]+	438.32407	209.9
[M]-	438.32517	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.33190

213.7

[M+Na]+

461.31384

212.9

[M-H]-

437.31734

218.0

[M+NH4]+

456.35844

219.5

[M+K]+

477.28778

211.9

[M+H-H2O]+

421.32188

203.9

[M+HCOO]-

483.32282

221.6

[M+CH3COO]-

497.33847

231.4

[M+Na-2H]-

459.29929

207.0

[M]+

438.32407

209.9

[M]-

438.32517

209.9

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

Brn 0585635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe