CID 485363

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

Structural Information

Molecular Formula
C45H42N2O7
SMILES
C1COC2=C(O1)C=CC(=C2)C[C@@H]3[C@@H]([C@H]([C@H](N(C(=O)N3CC4=CC5=CC=CC=C5C=C4)CC6=CC7=CC=CC=C7C=C6)CC8=CC9=C(C=C8)OCCO9)O)O
InChI
InChI=1S/C45H42N2O7/c48-43-37(23-29-11-15-39-41(25-29)53-19-17-51-39)46(27-31-9-13-33-5-1-3-7-35(33)21-31)45(50)47(28-32-10-14-34-6-2-4-8-36(34)22-32)38(44(43)49)24-30-12-16-40-42(26-30)54-20-18-52-40/h1-16,21-22,25-26,37-38,43-44,48-49H,17-20,23-24,27-28H2/t37-,38-,43+,44+/m1/s1
InChIKey
RLJQWYVDXNSZRV-PRQNBZSOSA-N
Compound name
(4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.2992 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.30648 274.1
[M+Na]+ 745.28842 276.6
[M-H]- 721.29192 287.5
[M+NH4]+ 740.33302 265.0
[M+K]+ 761.26236 278.6
[M+H-H2O]+ 705.29646 257.9
[M+HCOO]- 767.29740 272.5
[M+CH3COO]- 781.31305 274.1
[M+Na-2H]- 743.27387 269.6
[M]+ 722.29865 269.8
[M]- 722.29975 269.8
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.