CID 515854

Chembl312358

Structural Information

Molecular Formula
C36H38N4O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4)CC5=CC=CC(=C5)CCO)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C36H38N4O4/c41-17-16-27-12-7-13-28(18-27)23-39-32(20-25-8-3-1-4-9-25)34(42)35(43)33(21-26-10-5-2-6-11-26)40(36(39)44)24-29-14-15-31-30(19-29)22-37-38-31/h1-15,18-19,22,32-35,41-43H,16-17,20-21,23-24H2,(H,37,38)/t32-,33-,34+,35+/m1/s1
InChIKey
PHJUBIAVEOBIMZ-WDKGQIBQSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[3-(2-hydroxyethyl)phenyl]methyl]-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

590.2893 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.29658 251.8
[M+Na]+ 613.27852 255.5
[M-H]- 589.28202 259.2
[M+NH4]+ 608.32312 248.9
[M+K]+ 629.25246 250.4
[M+H-H2O]+ 573.28656 237.7
[M+HCOO]- 635.28750 258.9
[M+CH3COO]- 649.30315 253.8
[M+Na-2H]- 611.26397 245.8
[M]+ 590.28875 246.7
[M]- 590.28985 246.7
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.