CID 466707

(5r,6r)-5-benzyl-1-(furan-2-carbonyl)-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C30H29N3O6
SMILES
C1[C@H]([C@H](N(C(=O)N(N1C(=O)C2=CC=CO2)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C30H29N3O6/c34-24-12-8-22(9-13-24)18-31-26(17-21-5-2-1-3-6-21)27(36)20-32(29(37)28-7-4-16-39-28)33(30(31)38)19-23-10-14-25(35)15-11-23/h1-16,26-27,34-36H,17-20H2/t26-,27-/m1/s1
InChIKey
UGXMSPYDXQUETJ-KAYWLYCHSA-N
Compound name
(5R,6R)-5-benzyl-1-(furan-2-carbonyl)-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.2056 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.21288 230.6
[M+Na]+ 550.19482 233.8
[M-H]- 526.19832 240.5
[M+NH4]+ 545.23942 229.4
[M+K]+ 566.16876 233.8
[M+H-H2O]+ 510.20286 218.0
[M+HCOO]- 572.20380 240.3
[M+CH3COO]- 586.21945 235.0
[M+Na-2H]- 548.18027 224.6
[M]+ 527.20505 226.4
[M]- 527.20615 226.4
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.