CID 16730033

5-[[(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-2-methoxy-benzonitrile

Structural Information

Molecular Formula
C35H35N3O5
SMILES
COC1=C(C=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5)C#N
InChI
InChI=1S/C35H35N3O5/c1-43-32-17-14-27(18-28(32)21-36)23-38-31(20-25-10-6-3-7-11-25)34(41)33(40)30(19-24-8-4-2-5-9-24)37(35(38)42)22-26-12-15-29(39)16-13-26/h2-18,30-31,33-34,39-41H,19-20,22-23H2,1H3/t30-,31-,33+,34+/m1/s1
InChIKey
KPKXVAICOBEQSG-JBFGIVHASA-N
Compound name
5-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.2577 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.26498 249.0
[M+Na]+ 600.24692 254.3
[M-H]- 576.25042 254.9
[M+NH4]+ 595.29152 246.6
[M+K]+ 616.22086 249.9
[M+H-H2O]+ 560.25496 230.3
[M+HCOO]- 622.25590 255.7
[M+CH3COO]- 636.27155 250.4
[M+Na-2H]- 598.23237 241.9
[M]+ 577.25715 239.7
[M]- 577.25825 239.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.