CID 485367

Chembl34089

Structural Information

Molecular Formula
C41H42N2O7
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)OCC5)O)O)CC6=CC7=C(C=C6)OCC7
InChI
InChI=1S/C41H42N2O7/c1-25(44)31-7-3-5-29(19-31)23-42-35(21-27-9-11-37-33(17-27)13-15-49-37)39(46)40(47)36(22-28-10-12-38-34(18-28)14-16-50-38)43(41(42)48)24-30-6-4-8-32(20-30)26(2)45/h3-12,17-20,35-36,39-40,46-47H,13-16,21-24H2,1-2H3/t35-,36-,39+,40+/m1/s1
InChIKey
HSNYTGTZBQKMTG-JFDQHVTASA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-acetylphenyl)methyl]-4,7-bis(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.2992 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.30648 265.9
[M+Na]+ 697.28842 267.3
[M-H]- 673.29192 279.8
[M+NH4]+ 692.33302 263.2
[M+K]+ 713.26236 267.8
[M+H-H2O]+ 657.29646 256.3
[M+HCOO]- 719.29740 270.3
[M+CH3COO]- 733.31305 268.2
[M+Na-2H]- 695.27387 253.2
[M]+ 674.29865 264.0
[M]- 674.29975 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.