CID 5287594

(5r,6r)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C36H39N3O8
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)CCC4=CC=C(C=C4)O)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C36H39N3O8/c1-46-33-19-26(10-15-30(33)41)21-37-29(18-25-6-4-3-5-7-25)32(43)23-38(35(44)17-12-24-8-13-28(40)14-9-24)39(36(37)45)22-27-11-16-31(42)34(20-27)47-2/h3-11,13-16,19-20,29,32,40-43H,12,17-18,21-23H2,1-2H3/t29-,32-/m1/s1
InChIKey
LSKQYQOZDSRURR-QLWXXVCSSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.27374 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.28102 260.5
[M+Na]+ 664.26296 261.8
[M-H]- 640.26646 267.8
[M+NH4]+ 659.30756 253.9
[M+K]+ 680.23690 263.5
[M+H-H2O]+ 624.27100 245.9
[M+HCOO]- 686.27194 266.6
[M+CH3COO]- 700.28759 261.1
[M+Na-2H]- 662.24841 252.5
[M]+ 641.27319 258.6
[M]- 641.27429 258.6
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.