CID 462323

2h-1,3-diazepin-2-one, 4,7-bis(3-furanylmethyl)hexahydro-5,6-dihydroxy-1,3-bis(phenylmethyl)-, (4r,5s,6s,7r)-

Structural Information

Molecular Formula
C29H30N2O5
SMILES
C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=COC=C4)O)O)CC5=COC=C5
InChI
InChI=1S/C29H30N2O5/c32-27-25(15-23-11-13-35-19-23)30(17-21-7-3-1-4-8-21)29(34)31(18-22-9-5-2-6-10-22)26(28(27)33)16-24-12-14-36-20-24/h1-14,19-20,25-28,32-33H,15-18H2/t25-,26-,27+,28+/m1/s1
InChIKey
QCZIGGBDUSMTIJ-VIJSPRBVSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis(furan-3-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.21548 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.22276 219.7
[M+Na]+ 509.20470 224.2
[M-H]- 485.20820 233.0
[M+NH4]+ 504.24930 222.9
[M+K]+ 525.17864 224.0
[M+H-H2O]+ 469.21274 209.8
[M+HCOO]- 531.21368 234.3
[M+CH3COO]- 545.22933 226.6
[M+Na-2H]- 507.19015 214.2
[M]+ 486.21493 218.7
[M]- 486.21603 218.7
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.