PubChemLite - Hancockiamide b (C31H34N2O5)

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=CC(=C(C(=C4)OC)O)OC

InChI

InChI=1S/C31H34N2O5/c1-22(34)32-20-27(17-25-18-28(37-2)31(36)29(19-25)38-3)33(21-26(32)16-24-12-8-5-9-13-24)30(35)15-14-23-10-6-4-7-11-23/h4-15,18-19,26-27,36H,16-17,20-21H2,1-3H3/b15-14+/t26-,27-/m0/s1

InChIKey

OMTJOJRPQJQFEV-HHJSHYQQSA-N

Compound name

(E)-1-[(2S,5S)-4-acetyl-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]+	515.25405	229.4
[M+Na]+	537.23599	232.0
[M-H]-	513.23949	236.6
[M+NH4]+	532.28059	230.9
[M+K]+	553.20993	226.0
[M+H-H2O]+	497.24403	215.8
[M+HCOO]-	559.24497	240.9
[M+CH3COO]-	573.26062	243.7
[M+Na-2H]-	535.22144	223.7
[M]+	514.24622	229.1
[M]-	514.24732	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.25405

229.4

[M+Na]+

537.23599

232.0

[M-H]-

513.23949

236.6

[M+NH4]+

532.28059

230.9

[M+K]+

553.20993

226.0

[M+H-H2O]+

497.24403

215.8

[M+HCOO]-

559.24497

240.9

[M+CH3COO]-

573.26062

243.7

[M+Na-2H]-

535.22144

223.7

[M]+

514.24622

229.1

[M]-

514.24732

229.1

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

Hancockiamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe