CID 5747736

Brn 4223363

Structural Information

Molecular Formula
C38H38N6O4
SMILES
C1N(CCOC1)CC(=O)NC2=C/C/3=C(/N=C4/C(=C(\N=C3C=C2)/C5=CC=CC=C5)/C=C(C=C4)NC(=O)CN6CCOCC6)\C7=CC=CC=C7
InChI
InChI=1S/C38H38N6O4/c45-35(25-43-15-19-47-20-16-43)39-29-11-13-33-31(23-29)37(27-7-3-1-4-8-27)41-34-14-12-30(40-36(46)26-44-17-21-48-22-18-44)24-32(34)38(42-33)28-9-5-2-6-10-28/h1-14,23-24H,15-22,25-26H2,(H,39,45)(H,40,46)/b37-31-,38-32-,41-34?,41-37?,42-33?,42-38?
InChIKey
YKUKYBLHSCZVGM-PDWXEFFHSA-N
Compound name
2-morpholin-4-yl-N-[(6Z,12Z)-2-[(2-morpholin-4-ylacetyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.2955 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.30278 201.9
[M+Na]+ 665.28472 203.4
[M-H]- 641.28822 206.3
[M+NH4]+ 660.32932 198.2
[M+K]+ 681.25866 201.4
[M+H-H2O]+ 625.29276 192.6
[M+HCOO]- 687.29370 204.6
[M+CH3COO]- 701.30935 201.4
[M+Na-2H]- 663.27017 200.1
[M]+ 642.29495 199.7
[M]- 642.29605 199.7
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.