CID 6483011

Chembl370795

Structural Information

Molecular Formula
C34H35N3O5
SMILES
C1[C@H]([C@H](N(C(=O)N(N1C(=O)CCC2=CC=CC=C2)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C34H35N3O5/c38-29-16-11-27(12-17-29)22-35-31(21-26-9-5-2-6-10-26)32(40)24-36(33(41)20-15-25-7-3-1-4-8-25)37(34(35)42)23-28-13-18-30(39)19-14-28/h1-14,16-19,31-32,38-40H,15,20-24H2/t31-,32-/m1/s1
InChIKey
BVSSORHMZQMWHD-ROJLCIKYSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-(3-phenylpropanoyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

565.2577 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.26498 244.6
[M+Na]+ 588.24692 246.3
[M-H]- 564.25042 252.2
[M+NH4]+ 583.29152 241.2
[M+K]+ 604.22086 244.4
[M+H-H2O]+ 548.25496 230.3
[M+HCOO]- 610.25590 252.6
[M+CH3COO]- 624.27155 246.9
[M+Na-2H]- 586.23237 239.1
[M]+ 565.25715 238.6
[M]- 565.25825 238.6
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.