CID 515856

Chembl312672

Structural Information

Molecular Formula
C36H36N4O4
SMILES
CC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C36H36N4O4/c1-24(41)29-14-8-13-27(17-29)22-39-32(19-25-9-4-2-5-10-25)34(42)35(43)33(20-26-11-6-3-7-12-26)40(36(39)44)23-28-15-16-31-30(18-28)21-37-38-31/h2-18,21,32-35,42-43H,19-20,22-23H2,1H3,(H,37,38)/t32-,33-,34+,35+/m1/s1
InChIKey
PMFZQWVRDGSFAW-WDKGQIBQSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-acetylphenyl)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

588.2737 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.28098 250.9
[M+Na]+ 611.26292 254.9
[M-H]- 587.26642 259.6
[M+NH4]+ 606.30752 248.4
[M+K]+ 627.23686 250.4
[M+H-H2O]+ 571.27096 236.9
[M+HCOO]- 633.27190 258.6
[M+CH3COO]- 647.28755 253.4
[M+Na-2H]- 609.24837 244.3
[M]+ 588.27315 246.2
[M]- 588.27425 246.2
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.