CID 475463

Chembl322991

Structural Information

Molecular Formula
C40H38FN5O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC5=C(C=C4)NN=C5C6=CC=C(C=C6)F)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C40H38FN5O3/c41-31-17-15-30(16-18-31)37-33-21-29(14-19-34(33)43-44-37)25-46-36(23-27-10-5-2-6-11-27)39(48)38(47)35(22-26-8-3-1-4-9-26)45(40(46)49)24-28-12-7-13-32(42)20-28/h1-21,35-36,38-39,47-48H,22-25,42H2,(H,43,44)/t35-,36-,38+,39+/m1/s1
InChIKey
INZGMOIEIWGIQN-DDLQZHSQSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-3-[[3-(4-fluorophenyl)-1H-indazol-5-yl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.2959 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.30318 267.1
[M+Na]+ 678.28512 271.7
[M-H]- 654.28862 277.2
[M+NH4]+ 673.32972 261.8
[M+K]+ 694.25906 265.8
[M+H-H2O]+ 638.29316 251.1
[M+HCOO]- 700.29410 274.3
[M+CH3COO]- 714.30975 268.2
[M+Na-2H]- 676.27057 259.8
[M]+ 655.29535 260.0
[M]- 655.29645 260.0
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.