CID 515881

Chembl310973

Structural Information

Molecular Formula
C39H38N6O4
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)CN4C=CC=N4)CC5=CC6=C(C=C5)NN=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C39H38N6O4/c46-36(26-43-18-8-17-41-43)31-14-7-13-29(19-31)24-44-34(21-27-9-3-1-4-10-27)37(47)38(48)35(22-28-11-5-2-6-12-28)45(39(44)49)25-30-15-16-33-32(20-30)23-40-42-33/h1-20,23,34-35,37-38,47-48H,21-22,24-26H2,(H,40,42)/t34-,35-,37+,38+/m1/s1
InChIKey
BKKQECSJRDVDJZ-PASMDFPHSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyrazol-1-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.2955 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.30278 258.4
[M+Na]+ 677.28472 261.9
[M-H]- 653.28822 268.6
[M+NH4]+ 672.32932 252.4
[M+K]+ 693.25866 256.3
[M+H-H2O]+ 637.29276 242.6
[M+HCOO]- 699.29370 264.5
[M+CH3COO]- 713.30935 259.6
[M+Na-2H]- 675.27017 249.8
[M]+ 654.29495 254.0
[M]- 654.29605 254.0
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.