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 202.2
[M+Na]+ 661.32612 203.1
[M-H]- 637.32962 205.7
[M+NH4]+ 656.37072 199.6
[M+K]+ 677.30006 199.4
[M+H-H2O]+ 621.33416 192.8
[M+HCOO]- 683.33510 205.2
[M+CH3COO]- 697.35075 201.3
[M+Na-2H]- 659.31157 200.0
[M]+ 638.33635 198.6
[M]- 638.33745 198.6
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.