CID 16730032

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

Structural Information

Molecular Formula
C42H41N3O5
SMILES
COC1=C(C=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=C(C=C3)OCC4=CC=CC=C4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6)C#N
InChI
InChI=1S/C42H41N3O5/c1-49-39-22-19-34(23-35(39)26-43)28-45-38(25-31-13-7-3-8-14-31)41(47)40(46)37(24-30-11-5-2-6-12-30)44(42(45)48)27-32-17-20-36(21-18-32)50-29-33-15-9-4-10-16-33/h2-23,37-38,40-41,46-47H,24-25,27-29H2,1H3/t37-,38-,40+,41+/m1/s1
InChIKey
QJBAPWNIVGYBOR-ZAGYQXHLSA-N
Compound name
5-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.3046 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.31188 272.2
[M+Na]+ 690.29382 276.2
[M-H]- 666.29732 279.8
[M+NH4]+ 685.33842 266.2
[M+K]+ 706.26776 270.4
[M+H-H2O]+ 650.30186 251.4
[M+HCOO]- 712.30280 278.3
[M+CH3COO]- 726.31845 271.6
[M+Na-2H]- 688.27927 263.8
[M]+ 667.30405 263.2
[M]- 667.30515 263.2
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.