PubChemLite - Hancockiamide a (C29H32N2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C[C@H]2CN[C@H](CN2C(=O)/C=C/C3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C29H32N2O4/c1-34-26-17-23(18-27(35-2)29(26)33)16-25-19-30-24(15-22-11-7-4-8-12-22)20-31(25)28(32)14-13-21-9-5-3-6-10-21/h3-14,17-18,24-25,30,33H,15-16,19-20H2,1-2H3/b14-13+/t24-,25-/m0/s1

InChIKey

JRBUGAHICHRVSG-NGOZIHSBSA-N

Compound name

(E)-1-[(2S,5S)-5-benzyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

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]+	473.24348	219.3
[M+Na]+	495.22542	221.8
[M-H]-	471.22892	225.1
[M+NH4]+	490.27002	221.8
[M+K]+	511.19936	214.3
[M+H-H2O]+	455.23346	206.1
[M+HCOO]-	517.23440	230.7
[M+CH3COO]-	531.25005	232.7
[M+Na-2H]-	493.21087	215.8
[M]+	472.23565	216.2
[M]-	472.23675	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.24348

219.3

[M+Na]+

495.22542

221.8

[M-H]-

471.22892

225.1

[M+NH4]+

490.27002

221.8

[M+K]+

511.19936

214.3

[M+H-H2O]+

455.23346

206.1

[M+HCOO]-

517.23440

230.7

[M+CH3COO]-

531.25005

232.7

[M+Na-2H]-

493.21087

215.8

[M]+

472.23565

216.2

[M]-

472.23675

216.2

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

Hancockiamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe