CID 6483001

Chembl369925

Structural Information

Molecular Formula
C37H41N3O8
SMILES
COC1=CC=C(C=C1)CCC(=O)N2C[C@H]([C@H](N(C(=O)N2CC3=CC(=C(C=C3)O)OC)CC4=CC(=C(C=C4)O)OC)CC5=CC=CC=C5)O
InChI
InChI=1S/C37H41N3O8/c1-46-29-14-9-25(10-15-29)13-18-36(44)39-24-33(43)30(19-26-7-5-4-6-8-26)38(22-27-11-16-31(41)34(20-27)47-2)37(45)40(39)23-28-12-17-32(42)35(21-28)48-3/h4-12,14-17,20-21,30,33,41-43H,13,18-19,22-24H2,1-3H3/t30-,33-/m1/s1
InChIKey
JJZCHIIANVGNSA-LXANVCGNSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.28937 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.29665 264.1
[M+Na]+ 678.27859 265.4
[M-H]- 654.28209 272.3
[M+NH4]+ 673.32319 257.6
[M+K]+ 694.25253 267.4
[M+H-H2O]+ 638.28663 249.0
[M+HCOO]- 700.28757 271.2
[M+CH3COO]- 714.30322 265.2
[M+Na-2H]- 676.26404 256.0
[M]+ 655.28882 263.9
[M]- 655.28992 263.9
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.