CID 5747738

Brn 4222903

Structural Information

Molecular Formula
C40H42N6O2
SMILES
C1CCN(CC1)CC(=O)NC2=C/C/3=C(/N=C4/C(=C(\N=C3C=C2)/C5=CC=CC=C5)/C=C(C=C4)NC(=O)CN6CCCCC6)\C7=CC=CC=C7
InChI
InChI=1S/C40H42N6O2/c47-37(27-45-21-9-3-10-22-45)41-31-17-19-35-33(25-31)39(29-13-5-1-6-14-29)43-36-20-18-32(42-38(48)28-46-23-11-4-12-24-46)26-34(36)40(44-35)30-15-7-2-8-16-30/h1-2,5-8,13-20,25-26H,3-4,9-12,21-24,27-28H2,(H,41,47)(H,42,48)/b39-33-,40-34-,43-36?,43-39?,44-35?,44-40?
InChIKey
PQIMYWBIGWAWPQ-KLCUQMKPSA-N
Compound name
N-[(6Z,12Z)-6,12-diphenyl-2-[(2-piperidin-1-ylacetyl)amino]benzo[c][1,5]benzodiazocin-8-yl]-2-piperidin-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.3369 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.34418 214.5
[M+Na]+ 661.32612 219.2
[M+NH4]+ 656.37072 215.8
[M+K]+ 677.30006 214.8
[M-H]- 637.32962 217.4
[M+Na-2H]- 659.31157 216.3
[M]+ 638.33635 216.0
[M]- 638.33745 216.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.