CID 169492346

Hancockiamide b

Structural Information

Molecular Formula
C31H34N2O5
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.24677 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.25405 229.4
[M+Na]+ 537.23599 243.0
[M+NH4]+ 532.28059 233.3
[M+K]+ 553.20993 235.2
[M-H]- 513.23949 234.7
[M+Na-2H]- 535.22144 236.2
[M]+ 514.24622 232.7
[M]- 514.24732 232.7
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.