CID 6482999

Chembl198713

Structural Information

Molecular Formula
C36H39N3O7
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=CC=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C36H39N3O7/c1-45-33-20-27(13-16-30(33)40)22-37-29(19-26-11-7-4-8-12-26)32(42)24-38(35(43)18-15-25-9-5-3-6-10-25)39(36(37)44)23-28-14-17-31(41)34(21-28)46-2/h3-14,16-17,20-21,29,32,40-42H,15,18-19,22-24H2,1-2H3/t29-,32-/m1/s1
InChIKey
UBXGTZOFNPEVAI-QLWXXVCSSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-(3-phenylpropanoyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.2788 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.28608 257.8
[M+Na]+ 648.26802 259.3
[M-H]- 624.27152 265.8
[M+NH4]+ 643.31262 252.3
[M+K]+ 664.24196 259.9
[M+H-H2O]+ 608.27606 242.9
[M+HCOO]- 670.27700 265.2
[M+CH3COO]- 684.29265 259.2
[M+Na-2H]- 646.25347 250.5
[M]+ 625.27825 255.7
[M]- 625.27935 255.7
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.