CID 485359

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

Structural Information

Molecular Formula
C37H40N4O7
SMILES
C1COC2=C(O1)C=CC(=C2)C[C@@H]3[C@@H]([C@H]([C@H](N(C(=O)N3CC4=CC(=CC=C4)N)CC5=CC(=CC=C5)N)CC6=CC7=C(C=C6)OCCO7)O)O
InChI
InChI=1S/C37H40N4O7/c38-27-5-1-3-25(15-27)21-40-29(17-23-7-9-31-33(19-23)47-13-11-45-31)35(42)36(43)30(18-24-8-10-32-34(20-24)48-14-12-46-32)41(37(40)44)22-26-4-2-6-28(39)16-26/h1-10,15-16,19-20,29-30,35-36,42-43H,11-14,17-18,21-22,38-39H2/t29-,30-,35+,36+/m1/s1
InChIKey
VFIIEWPPQLSHRX-PQFLWIRSSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-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

652.2897 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.29698 268.4
[M+Na]+ 675.27892 269.8
[M-H]- 651.28242 280.8
[M+NH4]+ 670.32352 259.8
[M+K]+ 691.25286 273.6
[M+H-H2O]+ 635.28696 253.4
[M+HCOO]- 697.28790 270.0
[M+CH3COO]- 711.30355 269.0
[M+Na-2H]- 673.26437 262.7
[M]+ 652.28915 262.1
[M]- 652.29025 262.1
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.