CID 485370

Chembl34544

Structural Information

Molecular Formula
C39H38N2O9
SMILES
CC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)C)CC4=CC5=C(C=C4)OCO5)O)O)CC6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C39H38N2O9/c1-23(42)29-7-3-5-27(13-29)19-40-31(15-25-9-11-33-35(17-25)49-21-47-33)37(44)38(45)32(16-26-10-12-34-36(18-26)50-22-48-34)41(39(40)46)20-28-6-4-8-30(14-28)24(2)43/h3-14,17-18,31-32,37-38,44-45H,15-16,19-22H2,1-2H3/t31-,32-,37+,38+/m1/s1
InChIKey
DQRSUYGZTXMPLM-RGXXHLTKSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-acetylphenyl)methyl]-4,7-bis(1,3-benzodioxol-5-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

678.25775 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.26503 262.7
[M+Na]+ 701.24697 265.0
[M-H]- 677.25047 278.2
[M+NH4]+ 696.29157 257.4
[M+K]+ 717.22091 269.1
[M+H-H2O]+ 661.25501 254.1
[M+HCOO]- 723.25595 266.3
[M+CH3COO]- 737.27160 265.7
[M+Na-2H]- 699.23242 251.7
[M]+ 678.25720 264.0
[M]- 678.25830 264.0
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.