CID 474970

Chembl415071

Structural Information

Molecular Formula
C43H52N8O3
SMILES
CC(C)(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)C)O)O
InChI
InChI=1S/C43H52N8O3/c1-42(2,3)29-13-7-25(8-14-29)21-35-37(52)38(53)36(22-26-9-15-30(16-10-26)43(4,5)6)51(24-28-12-18-34-32(20-28)40(45)49-47-34)41(54)50(35)23-27-11-17-33-31(19-27)39(44)48-46-33/h7-20,35-38,52-53H,21-24H2,1-6H3,(H3,44,46,48)(H3,45,47,49)/t35-,36-,37+,38+/m1/s1
InChIKey
LDGYHSNFNKEYMA-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-amino-1H-indazol-5-yl)methyl]-4,7-bis[(4-tert-butylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

728.41626 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.42354 287.8
[M+Na]+ 751.40548 292.2
[M-H]- 727.40898 296.4
[M+NH4]+ 746.45008 280.8
[M+K]+ 767.37942 288.3
[M+H-H2O]+ 711.41352 274.8
[M+HCOO]- 773.41446 289.7
[M+CH3COO]- 787.43011 287.3
[M+Na-2H]- 749.39093 245.9
[M]+ 728.41571 284.2
[M]- 728.41681 284.2
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.