CID 464314

152928-66-0

Structural Information

Molecular Formula
C39H44N4O5
SMILES
CN(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)N(C)C)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C39H44N4O5/c1-40(2)37(46)31-19-11-17-29(21-31)25-42-33(23-27-13-7-5-8-14-27)35(44)36(45)34(24-28-15-9-6-10-16-28)43(39(42)48)26-30-18-12-20-32(22-30)38(47)41(3)4/h5-22,33-36,44-45H,23-26H2,1-4H3/t33-,34-,35+,36+/m1/s1
InChIKey
UERFODOOUFFMRK-NWJWHWDBSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.3312 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.33848 262.7
[M+Na]+ 671.32042 262.0
[M-H]- 647.32392 275.0
[M+NH4]+ 666.36502 258.8
[M+K]+ 687.29436 264.6
[M+H-H2O]+ 631.32846 248.6
[M+HCOO]- 693.32940 274.0
[M+CH3COO]- 707.34505 275.8
[M+Na-2H]- 669.30587 254.5
[M]+ 648.33065 260.0
[M]- 648.33175 260.0
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.