CID 466714

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

Structural Information

Molecular Formula
C33H41N3O5
SMILES
CCCC(CCC)C(=O)N1C[C@H]([C@H](N(C(=O)N1CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O
InChI
InChI=1S/C33H41N3O5/c1-3-8-27(9-4-2)32(40)35-23-31(39)30(20-24-10-6-5-7-11-24)34(21-25-12-16-28(37)17-13-25)33(41)36(35)22-26-14-18-29(38)19-15-26/h5-7,10-19,27,30-31,37-39H,3-4,8-9,20-23H2,1-2H3/t30-,31-/m1/s1
InChIKey
VNGALCRTSWHAAS-FIRIVFDPSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-(2-propylpentanoyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.3046 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.31188 241.2
[M+Na]+ 582.29382 242.0
[M-H]- 558.29732 246.0
[M+NH4]+ 577.33842 238.8
[M+K]+ 598.26776 241.2
[M+H-H2O]+ 542.30186 228.1
[M+HCOO]- 604.30280 247.9
[M+CH3COO]- 618.31845 248.7
[M+Na-2H]- 580.27927 233.4
[M]+ 559.30405 237.3
[M]- 559.30515 237.3
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.