CID 462996

(5r,6r)-5-benzyl-6-hydroxy-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-2,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C36H41N3O8
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)CC4=CC=C(C=C4)OCCO)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C36H41N3O8/c1-45-34-19-27(10-14-31(34)41)22-38-30(18-25-6-4-3-5-7-25)33(43)24-37(21-26-8-12-29(13-9-26)47-17-16-40)39(36(38)44)23-28-11-15-32(42)35(20-28)46-2/h3-15,19-20,30,33,40-43H,16-18,21-24H2,1-2H3/t30-,33-/m1/s1
InChIKey
MTGFQSZYUCXTOL-LXANVCGNSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.28937 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.29665 262.1
[M+Na]+ 666.27859 263.4
[M-H]- 642.28209 269.2
[M+NH4]+ 661.32319 255.5
[M+K]+ 682.25253 264.7
[M+H-H2O]+ 626.28663 247.0
[M+HCOO]- 688.28757 268.8
[M+CH3COO]- 702.30322 261.1
[M+Na-2H]- 664.26404 254.9
[M]+ 643.28882 261.2
[M]- 643.28992 261.2
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.