CID 469237

Chembl304410

Structural Information

Molecular Formula
C43H50N2O5
SMILES
CC(C)(C)C(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)C(C)(C)C)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C43H50N2O5/c1-42(2,3)39(48)33-21-13-19-31(23-33)27-44-35(25-29-15-9-7-10-16-29)37(46)38(47)36(26-30-17-11-8-12-18-30)45(41(44)50)28-32-20-14-22-34(24-32)40(49)43(4,5)6/h7-24,35-38,46-47H,25-28H2,1-6H3/t35-,36-,37+,38+/m1/s1
InChIKey
IXHSGRWAMNNNRD-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[3-(2,2-dimethylpropanoyl)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

674.37195 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.37923 269.0
[M+Na]+ 697.36117 268.3
[M-H]- 673.36467 278.4
[M+NH4]+ 692.40577 263.6
[M+K]+ 713.33511 268.8
[M+H-H2O]+ 657.36921 256.2
[M+HCOO]- 719.37015 273.0
[M+CH3COO]- 733.38580 271.8
[M+Na-2H]- 695.34662 261.2
[M]+ 674.37140 265.2
[M]- 674.37250 265.2
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.