CID 166625282

Hancockiamide c

Structural Information

Molecular Formula
C31H32N2O5
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.23114 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.23842 226.5
[M+Na]+ 535.22036 240.1
[M+NH4]+ 530.26496 231.4
[M+K]+ 551.19430 234.6
[M-H]- 511.22386 234.9
[M+Na-2H]- 533.20581 231.5
[M]+ 512.23059 230.8
[M]- 512.23169 230.8
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.