CID 169492345

Hancockiamide a

Structural Information

Molecular Formula
C29H32N2O4
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.2362 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.24348 221.0
[M+Na]+ 495.22542 235.0
[M+NH4]+ 490.27002 225.9
[M+K]+ 511.19936 226.3
[M-H]- 471.22892 226.7
[M+Na-2H]- 493.21087 228.6
[M]+ 472.23565 224.5
[M]- 472.23675 224.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.