CID 462991

Chembl130078

Structural Information

Molecular Formula
C32H33N3O4
SMILES
C1[C@H]([C@H](N(C(=O)N(N1CC2=CC=CC=C2)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H33N3O4/c36-28-15-11-26(12-16-28)21-34-30(19-24-7-3-1-4-8-24)31(38)23-33(20-25-9-5-2-6-10-25)35(32(34)39)22-27-13-17-29(37)18-14-27/h1-18,30-31,36-38H,19-23H2/t30-,31-/m1/s1
InChIKey
SQFKCAMRRRAISM-FIRIVFDPSA-N
Compound name
(5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

523.24713 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.25441 236.5
[M+Na]+ 546.23635 239.4
[M-H]- 522.23985 244.3
[M+NH4]+ 541.28095 235.0
[M+K]+ 562.21029 236.5
[M+H-H2O]+ 506.24439 222.4
[M+HCOO]- 568.24533 245.7
[M+CH3COO]- 582.26098 239.7
[M+Na-2H]- 544.22180 232.5
[M]+ 523.24658 229.8
[M]- 523.24768 229.8
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.