CID 485368

Bdbm7029

Structural Information

Molecular Formula
C37H40N4O5
SMILES
C1COC2=C1C=C(C=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)OCC7)O)O
InChI
InChI=1S/C37H40N4O5/c38-29-5-1-3-25(17-29)21-40-31(19-23-7-9-33-27(15-23)11-13-45-33)35(42)36(43)32(20-24-8-10-34-28(16-24)12-14-46-34)41(37(40)44)22-26-4-2-6-30(39)18-26/h1-10,15-18,31-32,35-36,42-43H,11-14,19-22,38-39H2/t31-,32-,35+,36+/m1/s1
InChIKey
FOVRWBMYYSFRJC-VPZGHRDASA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-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

620.29987 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.30715 255.2
[M+Na]+ 643.28909 257.8
[M-H]- 619.29259 268.9
[M+NH4]+ 638.33369 254.4
[M+K]+ 659.26303 257.0
[M+H-H2O]+ 603.29713 244.8
[M+HCOO]- 665.29807 263.1
[M+CH3COO]- 679.31372 258.2
[M+Na-2H]- 641.27454 245.8
[M]+ 620.29932 249.9
[M]- 620.30042 249.9
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.