CID 485365

(4r,5s,6s,7r)-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one

Structural Information

Molecular Formula
C37H38N2O9
SMILES
C1COC2=C(O1)C=CC(=C2)C[C@@H]3[C@@H]([C@H]([C@H](N(C(=O)N3CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O)CC6=CC7=C(C=C6)OCCO7)O)O
InChI
InChI=1S/C37H38N2O9/c40-27-7-1-23(2-8-27)21-38-29(17-25-5-11-31-33(19-25)47-15-13-45-31)35(42)36(43)30(18-26-6-12-32-34(20-26)48-16-14-46-32)39(37(38)44)22-24-3-9-28(41)10-4-24/h1-12,19-20,29-30,35-36,40-43H,13-18,21-22H2/t29-,30-,35+,36+/m1/s1
InChIKey
KWQSZJFNIYQWFS-PQFLWIRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.25775 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.26503 262.6
[M+Na]+ 677.24697 263.7
[M-H]- 653.25047 273.6
[M+NH4]+ 672.29157 253.3
[M+K]+ 693.22091 268.4
[M+H-H2O]+ 637.25501 248.4
[M+HCOO]- 699.25595 261.0
[M+CH3COO]- 713.27160 263.2
[M+Na-2H]- 675.23242 257.0
[M]+ 654.25720 258.1
[M]- 654.25830 258.1
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.