CID 467734

Chembl434612

Structural Information

Molecular Formula
C40H41N5O4
SMILES
CC1=CN=C(C=C1)NC(=O)C2=CC=CC(=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C40H41N5O4/c1-27-18-19-36(42-24-27)43-39(48)32-16-8-14-30(20-32)25-44-34(22-28-10-4-2-5-11-28)37(46)38(47)35(23-29-12-6-3-7-13-29)45(40(44)49)26-31-15-9-17-33(41)21-31/h2-21,24,34-35,37-38,46-47H,22-23,25-26,41H2,1H3,(H,42,43,48)/t34-,35-,37+,38+/m1/s1
InChIKey
XUJKOFQIVYUCKQ-PASMDFPHSA-N
Compound name
3-[[(4R,5S,6S,7R)-3-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(5-methylpyridin-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.31586 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.32314 270.0
[M+Na]+ 678.30508 270.8
[M-H]- 654.30858 281.0
[M+NH4]+ 673.34968 262.9
[M+K]+ 694.27902 268.9
[M+H-H2O]+ 638.31312 253.8
[M+HCOO]- 700.31406 279.2
[M+CH3COO]- 714.32971 270.5
[M+Na-2H]- 676.29053 263.6
[M]+ 655.31531 262.5
[M]- 655.31641 262.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.