CID 485371

Chembl34019

Structural Information

Molecular Formula
C39H36F2N2O9
SMILES
CC(=O)C1=C(C=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=C(C=C3)F)C(=O)C)CC4=CC5=C(C=C4)OCO5)O)O)CC6=CC7=C(C=C6)OCO7)F
InChI
InChI=1S/C39H36F2N2O9/c1-21(44)27-11-25(3-7-29(27)40)17-42-31(13-23-5-9-33-35(15-23)51-19-49-33)37(46)38(47)32(14-24-6-10-34-36(16-24)52-20-50-34)43(39(42)48)18-26-4-8-30(41)28(12-26)22(2)45/h3-12,15-16,31-32,37-38,46-47H,13-14,17-20H2,1-2H3/t31-,32-,37+,38+/m1/s1
InChIKey
WKVUZGXALWGBQC-RGXXHLTKSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-acetyl-4-fluorophenyl)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

714.2389 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.24618 270.6
[M+Na]+ 737.22812 274.5
[M-H]- 713.23162 284.4
[M+NH4]+ 732.27272 264.4
[M+K]+ 753.20206 278.1
[M+H-H2O]+ 697.23616 260.7
[M+HCOO]- 759.23710 272.2
[M+CH3COO]- 773.25275 273.0
[M+Na-2H]- 735.21357 257.4
[M]+ 714.23835 271.4
[M]- 714.23945 271.4
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.