CID 469350

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

Structural Information

Molecular Formula
C35H32N4O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)C#N)CC4=CC=C(C=C4)C#N)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C35H32N4O3/c36-21-27-11-15-29(16-12-27)23-38-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)39(35(38)42)24-30-17-13-28(22-37)14-18-30/h1-18,31-34,40-41H,19-20,23-24H2/t31-,32-,33+,34+/m1/s1
InChIKey
DZSRMEJOWXVYNO-WZJLIZBTSA-N
Compound name
4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.24744 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.25472 231.8
[M+Na]+ 579.23666 238.8
[M-H]- 555.24016 235.2
[M+NH4]+ 574.28126 230.5
[M+K]+ 595.21060 230.9
[M+H-H2O]+ 539.24470 212.3
[M+HCOO]- 601.24564 235.2
[M+CH3COO]- 615.26129 231.6
[M+Na-2H]- 577.22211 225.0
[M]+ 556.24689 219.2
[M]- 556.24799 219.2
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.