CID 515876

Chembl82363

Structural Information

Molecular Formula
C40H38N6O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=CC=CC=N4)CC5=CC6=C(C=C5)NN=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C40H38N6O4/c47-37-34(22-27-10-3-1-4-11-27)45(25-29-14-9-15-31(20-29)39(49)43-36-16-7-8-19-41-36)40(50)46(26-30-17-18-33-32(21-30)24-42-44-33)35(38(37)48)23-28-12-5-2-6-13-28/h1-21,24,34-35,37-38,47-48H,22-23,25-26H2,(H,42,44)(H,41,43,49)/t34-,35-,37+,38+/m1/s1
InChIKey
MYLPKRNDNXIKCB-PASMDFPHSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-2-oxo-1,3-diazepan-1-yl]methyl]-N-pyridin-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.2955 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.30278 264.1
[M+Na]+ 689.28472 266.6
[M-H]- 665.28822 274.1
[M+NH4]+ 684.32932 256.6
[M+K]+ 705.25866 261.8
[M+H-H2O]+ 649.29276 247.8
[M+HCOO]- 711.29370 270.9
[M+CH3COO]- 725.30935 264.6
[M+Na-2H]- 687.27017 259.4
[M]+ 666.29495 258.0
[M]- 666.29605 258.0
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.