CID 462993

(5r,6r)-1,5-dibenzyl-2,4-bis(3-fluoro-4-hydroxybenzyl)-6-hydroxy-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C32H31F2N3O4
SMILES
C1[C@H]([C@H](N(C(=O)N(N1CC2=CC=CC=C2)CC3=CC(=C(C=C3)O)F)CC4=CC(=C(C=C4)O)F)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H31F2N3O4/c33-26-15-24(11-13-29(26)38)19-36-28(17-22-7-3-1-4-8-22)31(40)21-35(18-23-9-5-2-6-10-23)37(32(36)41)20-25-12-14-30(39)27(34)16-25/h1-16,28,31,38-40H,17-21H2/t28-,31-/m1/s1
InChIKey
GVHSLPCWJNRRFL-GRKNLSHJSA-N
Compound name
(5R,6R)-1,5-dibenzyl-2,4-bis[(3-fluoro-4-hydroxyphenyl)methyl]-6-hydroxy-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

559.2283 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.23558 241.8
[M+Na]+ 582.21752 246.5
[M-H]- 558.22102 247.9
[M+NH4]+ 577.26212 239.4
[M+K]+ 598.19146 243.2
[M+H-H2O]+ 542.22556 226.2
[M+HCOO]- 604.22650 249.0
[M+CH3COO]- 618.24215 244.6
[M+Na-2H]- 580.20297 235.4
[M]+ 559.22775 234.5
[M]- 559.22885 234.5
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.