CID 485366

Chembl34661

Structural Information

Molecular Formula
C41H40F2N2O9
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)OCCO5)O)O)CC6=CC7=C(C=C6)OCCO7)F
InChI
InChI=1S/C41H40F2N2O9/c1-23(46)29-15-27(3-7-31(29)42)21-44-33(17-25-5-9-35-37(19-25)53-13-11-51-35)39(48)40(49)34(18-26-6-10-36-38(20-26)54-14-12-52-36)45(41(44)50)22-28-4-8-32(43)30(16-28)24(2)47/h3-10,15-16,19-20,33-34,39-40,48-49H,11-14,17-18,21-22H2,1-2H3/t33-,34-,39+,40+/m1/s1
InChIKey
YHKWCKXVLPYUKQ-HVPIWBAOSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-acetyl-4-fluorophenyl)methyl]-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

742.2702 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.27748 284.1
[M+Na]+ 765.25942 286.0
[M-H]- 741.26292 295.0
[M+NH4]+ 760.30402 272.7
[M+K]+ 781.23336 291.0
[M+H-H2O]+ 725.26746 268.1
[M+HCOO]- 787.26840 280.5
[M+CH3COO]- 801.28405 283.6
[M+Na-2H]- 763.24487 273.4
[M]+ 742.26965 280.7
[M]- 742.27075 280.7
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.