CID 6482997

Chembl200296

Structural Information

Molecular Formula
C36H46N4O8
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)CCCCN4CCOCC4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C36H46N4O8/c1-46-33-21-27(11-13-30(33)41)23-38-29(20-26-8-4-3-5-9-26)32(43)25-39(35(44)10-6-7-15-37-16-18-48-19-17-37)40(36(38)45)24-28-12-14-31(42)34(22-28)47-2/h3-5,8-9,11-14,21-22,29,32,41-43H,6-7,10,15-20,23-25H2,1-2H3/t29-,32-/m1/s1
InChIKey
DFGCSRGLEWOUTE-QLWXXVCSSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-(5-morpholin-4-ylpentanoyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.33154 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.33882 265.0
[M+Na]+ 685.32076 263.8
[M-H]- 661.32426 271.3
[M+NH4]+ 680.36536 255.3
[M+K]+ 701.29470 265.7
[M+H-H2O]+ 645.32880 248.4
[M+HCOO]- 707.32974 266.6
[M+CH3COO]- 721.34539 265.5
[M+Na-2H]- 683.30621 255.7
[M]+ 662.33099 261.4
[M]- 662.33209 261.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.