CID 474969

Chembl72103

Structural Information

Molecular Formula
C41H48N8O3
SMILES
CC(C)C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4N)CC5=CC6=C(C=C5)NN=C6N)CC7=CC=C(C=C7)C(C)C)O)O
InChI
InChI=1S/C41H48N8O3/c1-23(2)29-11-5-25(6-12-29)19-35-37(50)38(51)36(20-26-7-13-30(14-8-26)24(3)4)49(22-28-10-16-34-32(18-28)40(43)47-45-34)41(52)48(35)21-27-9-15-33-31(17-27)39(42)46-44-33/h5-18,23-24,35-38,50-51H,19-22H2,1-4H3,(H3,42,44,46)(H3,43,45,47)/t35-,36-,37+,38+/m1/s1
InChIKey
VWHDFJUUEYKFKE-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-amino-1H-indazol-5-yl)methyl]-5,6-dihydroxy-4,7-bis[(4-propan-2-ylphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.38495 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.39223 274.8
[M+Na]+ 723.37417 279.2
[M-H]- 699.37767 283.4
[M+NH4]+ 718.41877 268.6
[M+K]+ 739.34811 274.9
[M+H-H2O]+ 683.38221 261.4
[M+HCOO]- 745.38315 279.0
[M+CH3COO]- 759.39880 275.1
[M+Na-2H]- 721.35962 264.3
[M]+ 700.38440 271.1
[M]- 700.38550 271.1
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.