CID 485353

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

Structural Information

Molecular Formula
C37H38N2O7
SMILES
C1COC2=C(O1)C=CC(=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)OCCO7)O)O
InChI
InChI=1S/C37H38N2O7/c40-35-29(19-27-11-13-31-33(21-27)45-17-15-43-31)38(23-25-7-3-1-4-8-25)37(42)39(24-26-9-5-2-6-10-26)30(36(35)41)20-28-12-14-32-34(22-28)46-18-16-44-32/h1-14,21-22,29-30,35-36,40-41H,15-20,23-24H2/t29-,30-,35+,36+/m1/s1
InChIKey
ZAVBVWUMKMZPAI-PQFLWIRSSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-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

622.2679 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.27518 255.8
[M+Na]+ 645.25712 257.2
[M-H]- 621.26062 268.2
[M+NH4]+ 640.30172 248.7
[M+K]+ 661.23106 259.9
[M+H-H2O]+ 605.26516 241.3
[M+HCOO]- 667.26610 256.8
[M+CH3COO]- 681.28175 257.4
[M+Na-2H]- 643.24257 251.3
[M]+ 622.26735 250.5
[M]- 622.26845 250.5
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.