CID 6483008

Chembl372805

Structural Information

Molecular Formula
C34H37N3O8
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)CCC4=CC=CO4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C34H37N3O8/c1-43-31-18-24(10-13-28(31)38)20-35-27(17-23-7-4-3-5-8-23)30(40)22-36(33(41)15-12-26-9-6-16-45-26)37(34(35)42)21-25-11-14-29(39)32(19-25)44-2/h3-11,13-14,16,18-19,27,30,38-40H,12,15,17,20-22H2,1-2H3/t27-,30-/m1/s1
InChIKey
MUJHJHXRKHEVEN-POURPWNDSA-N
Compound name
(5R,6R)-5-benzyl-1-[3-(furan-2-yl)propanoyl]-6-hydroxy-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

615.25806 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.26534 251.5
[M+Na]+ 638.24728 253.5
[M-H]- 614.25078 261.3
[M+NH4]+ 633.29188 247.0
[M+K]+ 654.22122 255.5
[M+H-H2O]+ 598.25532 238.1
[M+HCOO]- 660.25626 259.8
[M+CH3COO]- 674.27191 256.2
[M+Na-2H]- 636.23273 242.9
[M]+ 615.25751 251.7
[M]- 615.25861 251.7
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.