CID 515858

Chembl311298

Structural Information

Molecular Formula
C34H35N5O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)N)CC4=CC5=C(C=C4)NN=C5)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C34H35N5O3/c35-28-14-11-25(12-15-28)21-38-30(18-23-7-3-1-4-8-23)32(40)33(41)31(19-24-9-5-2-6-10-24)39(34(38)42)22-26-13-16-29-27(17-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)/t30-,31-,32+,33+/m1/s1
InChIKey
WYDHHVYLPYCAIL-FYZVQMPESA-N
Compound name
(4R,5S,6S,7R)-1-[(4-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.274 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.28128 245.2
[M+Na]+ 584.26322 249.8
[M-H]- 560.26672 253.8
[M+NH4]+ 579.30782 243.7
[M+K]+ 600.23716 244.7
[M+H-H2O]+ 544.27126 231.1
[M+HCOO]- 606.27220 254.7
[M+CH3COO]- 620.28785 248.1
[M+Na-2H]- 582.24867 240.4
[M]+ 561.27345 238.8
[M]- 561.27455 238.8
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.