CID 474972

Chembl307030

Structural Information

Molecular Formula
C43H52N8O3
SMILES
CCCCC1=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)CCCC)O)O
InChI
InChI=1S/C43H52N8O3/c1-3-5-7-27-9-13-29(14-10-27)23-37-39(52)40(53)38(24-30-15-11-28(12-16-30)8-6-4-2)51(26-32-18-20-36-34(22-32)42(45)49-47-36)43(54)50(37)25-31-17-19-35-33(21-31)41(44)48-46-35/h9-22,37-40,52-53H,3-8,23-26H2,1-2H3,(H3,44,46,48)(H3,45,47,49)/t37-,38-,39+,40+/m1/s1
InChIKey
CQORGNMKPNEUQR-WESAGZJESA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-amino-1H-indazol-5-yl)methyl]-4,7-bis[(4-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

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.42354 283.1
[M+Na]+ 751.40548 287.3
[M-H]- 727.40898 290.9
[M+NH4]+ 746.45008 275.9
[M+K]+ 767.37942 281.1
[M+H-H2O]+ 711.41352 268.4
[M+HCOO]- 773.41446 288.2
[M+CH3COO]- 787.43011 282.6
[M+Na-2H]- 749.39093 273.1
[M]+ 728.41571 280.5
[M]- 728.41681 280.5
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.