CID 475464

Chembl107648

Structural Information

Molecular Formula
C41H38F3N5O3
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(=CC=C6)C(F)(F)F)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C41H38F3N5O3/c42-41(43,44)31-15-8-14-30(23-31)37-33-20-29(17-18-34(33)46-47-37)25-49-36(22-27-11-5-2-6-12-27)39(51)38(50)35(21-26-9-3-1-4-10-26)48(40(49)52)24-28-13-7-16-32(45)19-28/h1-20,23,35-36,38-39,50-51H,21-22,24-25,45H2,(H,46,47)/t35-,36-,38+,39+/m1/s1
InChIKey
ZCVHKZFFSQOZHU-DDLQZHSQSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[[3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.29266 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.29994 273.8
[M+Na]+ 728.28188 278.4
[M-H]- 704.28538 281.7
[M+NH4]+ 723.32648 266.8
[M+K]+ 744.25582 272.6
[M+H-H2O]+ 688.28992 256.8
[M+HCOO]- 750.29086 277.3
[M+CH3COO]- 764.30651 273.8
[M+Na-2H]- 726.26733 266.6
[M]+ 705.29211 265.1
[M]- 705.29321 265.1
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.