CID 474968

Chembl303838

Structural Information

Molecular Formula
C41H48N8O3
SMILES
CCCC1=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)CCC)O)O
InChI
InChI=1S/C41H48N8O3/c1-3-5-25-7-11-27(12-8-25)21-35-37(50)38(51)36(22-28-13-9-26(6-4-2)10-14-28)49(24-30-16-18-34-32(20-30)40(43)47-45-34)41(52)48(35)23-29-15-17-33-31(19-29)39(42)46-44-33/h7-20,35-38,50-51H,3-6,21-24H2,1-2H3,(H3,42,44,46)(H3,43,45,47)/t35-,36-,37+,38+/m1/s1
InChIKey
PJOMOXITHVFIDP-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-propylphenyl)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

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.39223 277.0
[M+Na]+ 723.37417 282.1
[M-H]- 699.37767 285.1
[M+NH4]+ 718.41877 270.8
[M+K]+ 739.34811 276.1
[M+H-H2O]+ 683.38221 262.5
[M+HCOO]- 745.38315 282.7
[M+CH3COO]- 759.39880 277.2
[M+Na-2H]- 721.35962 267.6
[M]+ 700.38440 273.9
[M]- 700.38550 273.9
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.