CID 464291

183860-42-6

Structural Information

Molecular Formula
C41H48N4O5
SMILES
CC(C)NC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NC(C)C)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C41H48N4O5/c1-27(2)42-39(48)33-19-11-17-31(21-33)25-44-35(23-29-13-7-5-8-14-29)37(46)38(47)36(24-30-15-9-6-10-16-30)45(41(44)50)26-32-18-12-20-34(22-32)40(49)43-28(3)4/h5-22,27-28,35-38,46-47H,23-26H2,1-4H3,(H,42,48)(H,43,49)/t35-,36-,37+,38+/m1/s1
InChIKey
YYTCBCZEWNZXGE-RNATXAOGSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-(propan-2-ylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-propan-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

676.3625 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.36978 269.6
[M+Na]+ 699.35172 267.1
[M-H]- 675.35522 279.1
[M+NH4]+ 694.39632 263.4
[M+K]+ 715.32566 268.7
[M+H-H2O]+ 659.35976 255.9
[M+HCOO]- 721.36070 277.6
[M+CH3COO]- 735.37635 277.6
[M+Na-2H]- 697.33717 260.0
[M]+ 676.36195 264.4
[M]- 676.36305 264.4
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.