CID 6482995

Chembl198952

Structural Information

Molecular Formula
C35H43N3O8
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)CCCC4CCCO4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H43N3O8/c1-44-32-19-25(13-15-29(32)39)21-36-28(18-24-8-4-3-5-9-24)31(41)23-37(34(42)12-6-10-27-11-7-17-46-27)38(35(36)43)22-26-14-16-30(40)33(20-26)45-2/h3-5,8-9,13-16,19-20,27-28,31,39-41H,6-7,10-12,17-18,21-23H2,1-2H3/t27?,28-,31-/m1/s1
InChIKey
WFYVNEKJHTWDPA-CKAGIUACSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-[4-(oxolan-2-yl)butanoyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

633.305 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.31228 255.8
[M+Na]+ 656.29422 255.6
[M-H]- 632.29772 264.6
[M+NH4]+ 651.33882 250.5
[M+K]+ 672.26816 257.4
[M+H-H2O]+ 616.30226 242.2
[M+HCOO]- 678.30320 261.2
[M+CH3COO]- 692.31885 259.6
[M+Na-2H]- 654.27967 245.2
[M]+ 633.30445 253.8
[M]- 633.30555 253.8
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.