CID 485358

Chembl32889

Structural Information

Molecular Formula
C41H42N2O9
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)OCCO5)O)O)CC6=CC7=C(C=C6)OCCO7
InChI
InChI=1S/C41H42N2O9/c1-25(44)31-7-3-5-29(17-31)23-42-33(19-27-9-11-35-37(21-27)51-15-13-49-35)39(46)40(47)34(20-28-10-12-36-38(22-28)52-16-14-50-36)43(41(42)48)24-30-6-4-8-32(18-30)26(2)45/h3-12,17-18,21-22,33-34,39-40,46-47H,13-16,19-20,23-24H2,1-2H3/t33-,34-,39+,40+/m1/s1
InChIKey
LFTMEZYTSNGORM-HVPIWBAOSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-acetylphenyl)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

706.289 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.29628 274.5
[M+Na]+ 729.27822 274.6
[M-H]- 705.28172 287.1
[M+NH4]+ 724.32282 263.9
[M+K]+ 745.25216 280.1
[M+H-H2O]+ 689.28626 260.0
[M+HCOO]- 751.28720 272.8
[M+CH3COO]- 765.30285 274.6
[M+Na-2H]- 727.26367 266.2
[M]+ 706.28845 271.6
[M]- 706.28955 271.6
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.