CID 485356

(4r,5s,6s,7r)-1,3-dibenzyl-4,7-bis(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C37H38N2O5
SMILES
C1COC2=C1C=C(C=C2)C[C@@H]3[C@@H]([C@H]([C@H](N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC7=C(C=C6)OCC7)O)O
InChI
InChI=1S/C37H38N2O5/c40-35-31(21-27-11-13-33-29(19-27)15-17-43-33)38(23-25-7-3-1-4-8-25)37(42)39(24-26-9-5-2-6-10-26)32(36(35)41)22-28-12-14-34-30(20-28)16-18-44-34/h1-14,19-20,31-32,35-36,40-41H,15-18,21-24H2/t31-,32-,35+,36+/m1/s1
InChIKey
CPUYSKJCJDRZOR-VPZGHRDASA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-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

590.2781 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.28538 246.8
[M+Na]+ 613.26732 249.7
[M-H]- 589.27082 260.5
[M+NH4]+ 608.31192 247.6
[M+K]+ 629.24126 247.5
[M+H-H2O]+ 573.27536 236.7
[M+HCOO]- 635.27630 254.0
[M+CH3COO]- 649.29195 250.6
[M+Na-2H]- 611.25277 237.9
[M]+ 590.27755 242.7
[M]- 590.27865 242.7
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.