CID 5327297

(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-[(e)-n-hydroxy-c-propyl-carbonimidoyl]phenyl]methyl]-1,3-diazepan-2-one

Structural Information

Molecular Formula
C41H48N4O5
SMILES
CCC/C(=N\O)/C1=CC=CC(=C1)CN2C(=O)N([C@@H]([C@@H]([C@H]([C@H]2CC3=CC=CC=C3)O)O)CC4=CC=CC=C4)CC5=CC(=CC=C5)/C(=N/O)/CCC
InChI
InChI=1S/C41H48N4O5/c1-3-13-35(42-49)33-21-11-19-31(23-33)27-44-37(25-29-15-7-5-8-16-29)39(46)40(47)38(26-30-17-9-6-10-18-30)45(41(44)48)28-32-20-12-22-34(24-32)36(43-50)14-4-2/h5-12,15-24,37-40,46-47,49-50H,3-4,13-14,25-28H2,1-2H3/b42-35+,43-36+/t37-,38-,39+,40+/m1/s1
InChIKey
YQUDOQCPVJYANE-CXJCWKIZSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-[(E)-N-hydroxy-C-propylcarbonimidoyl]phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.3625 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.36978 272.9
[M+Na]+ 699.35172 270.9
[M-H]- 675.35522 282.0
[M+NH4]+ 694.39632 266.7
[M+K]+ 715.32566 270.7
[M+H-H2O]+ 659.35976 258.2
[M+HCOO]- 721.36070 282.4
[M+CH3COO]- 735.37635 275.9
[M+Na-2H]- 697.33717 264.7
[M]+ 676.36195 268.3
[M]- 676.36305 268.3
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.