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]+ 643.302776 201.9
[M+Na]+ 665.284718 203.4
[M-H]- 641.288224 206.3
[M+NH4]+ 660.329323 198.2
[M+K]+ 681.258658 201.4
[M+H-H2O]+ 625.292760 192.6
[M+HCOO]- 687.293701 204.6
[M+CH3COO]- 701.309351 201.4
[M+Na-2H]- 663.270166 200.1
[M]+ 642.29495142 199.7
[M]- 642.29604858 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.