PubChemLite - Hancockiamide c (C31H32N2O5)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C[C@@H](N(C[C@@H]1CC2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3)CC4=CC5=C(C(=C4)OC)OCO5

InChI

InChI=1S/C31H32N2O5/c1-22(34)32-19-27(16-25-17-28(36-2)31-29(18-25)37-21-38-31)33(20-26(32)15-24-11-7-4-8-12-24)30(35)14-13-23-9-5-3-6-10-23/h3-14,17-18,26-27H,15-16,19-21H2,1-2H3/b14-13+/t26-,27-/m0/s1

InChIKey

RVLALFABWNVGIS-HKRYAFHYSA-N

Compound name

(E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)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]+	513.23842	228.9
[M+Na]+	535.22036	231.8
[M-H]-	511.22386	239.5
[M+NH4]+	530.26496	231.0
[M+K]+	551.19430	228.0
[M+H-H2O]+	495.22840	216.4
[M+HCOO]-	557.22934	239.1
[M+CH3COO]-	571.24499	234.4
[M+Na-2H]-	533.20581	223.5
[M]+	512.23059	229.3
[M]-	512.23169	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.23842

228.9

[M+Na]+

535.22036

231.8

[M-H]-

511.22386

239.5

[M+NH4]+

530.26496

231.0

[M+K]+

551.19430

228.0

[M+H-H2O]+

495.22840

216.4

[M+HCOO]-

557.22934

239.1

[M+CH3COO]-

571.24499

234.4

[M+Na-2H]-

533.20581

223.5

[M]+

512.23059

229.3

[M]-

512.23169

229.3

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

Hancockiamide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe