CID 6483010

Chembl372632

Structural Information

Molecular Formula
C35H39N3O7S
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)CCCC4=CC=CS4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H39N3O7S/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/h3-5,7-9,11,13-17,19-20,28,31,39-41H,6,10,12,18,21-23H2,1-2H3/t28-,31-/m1/s1
InChIKey
LVVUWULZPWPHBH-GRKNLSHJSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-thiophen-2-ylbutanoyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.25085 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.25813 258.0
[M+Na]+ 668.24007 259.1
[M-H]- 644.24357 266.5
[M+NH4]+ 663.28467 254.3
[M+K]+ 684.21401 259.1
[M+H-H2O]+ 628.24811 245.8
[M+HCOO]- 690.24905 262.7
[M+CH3COO]- 704.26470 258.8
[M+Na-2H]- 666.22552 247.8
[M]+ 645.25030 258.7
[M]- 645.25140 258.7
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.