CID 5747739

Brn 4224561

Structural Information

Molecular Formula
C44H50N6O4
SMILES
C1CCN(CC1)CCOCC(=O)NC2=C/C/3=C(/N=C4/C(=C(\N=C3C=C2)/C5=CC=CC=C5)/C=C(C=C4)NC(=O)COCCN6CCCCC6)\C7=CC=CC=C7
InChI
InChI=1S/C44H50N6O4/c51-41(31-53-27-25-49-21-9-3-10-22-49)45-35-17-19-39-37(29-35)43(33-13-5-1-6-14-33)47-40-20-18-36(30-38(40)44(48-39)34-15-7-2-8-16-34)46-42(52)32-54-28-26-50-23-11-4-12-24-50/h1-2,5-8,13-20,29-30H,3-4,9-12,21-28,31-32H2,(H,45,51)(H,46,52)/b43-37-,44-38-,47-40?,47-43?,48-39?,48-44?
InChIKey
ZQPVKNNVTPDUBW-KCJYYHRMSA-N
Compound name
N-[(6Z,12Z)-6,12-diphenyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]benzo[c][1,5]benzodiazocin-8-yl]-2-(2-piperidin-1-ylethoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.38934 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.39662 210.5
[M+Na]+ 749.37856 210.1
[M-H]- 725.38206 213.6
[M+NH4]+ 744.42316 206.2
[M+K]+ 765.35250 207.1
[M+H-H2O]+ 709.38660 200.6
[M+HCOO]- 771.38754 212.9
[M+CH3COO]- 785.40319 208.6
[M+Na-2H]- 747.36401 207.7
[M]+ 726.38879 208.2
[M]- 726.38989 208.2
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.