CID 469639

Chembl433446

Structural Information

Molecular Formula
C44H50N4O6
SMILES
C[C@H]1[C@H]([C@@H]1C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4[C@H]([C@H]4C(=O)NCC5=CC=CC=C5)C)O)O)C(=O)NCC6=CC=CC=C6
InChI
InChI=1S/C44H50N4O6/c1-27-35(41(51)45-25-31-19-11-5-12-20-31)37(27)43(53)47-33(23-29-15-7-3-8-16-29)39(49)40(50)34(24-30-17-9-4-10-18-30)48-44(54)38-28(2)36(38)42(52)46-26-32-21-13-6-14-22-32/h3-22,27-28,33-40,49-50H,23-26H2,1-2H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t27-,28-,33-,34-,35+,36+,37+,38+,39+,40+/m0/s1
InChIKey
WYBXHGHEBRRYPS-CMCHQLCLSA-N
Compound name
(1R,2R,3S)-2-N-benzyl-1-N-[(2S,3R,4R,5S)-5-[[(1R,2R,3S)-2-(benzylcarbamoyl)-3-methylcyclopropanecarbonyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylcyclopropane-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

730.37305 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.38033 222.9
[M+Na]+ 753.36227 217.2
[M-H]- 729.36577 233.2
[M+NH4]+ 748.40687 209.2
[M+K]+ 769.33621 215.5
[M+H-H2O]+ 713.37031 217.1
[M+HCOO]- 775.37125 235.6
[M+CH3COO]- 789.38690 286.4
[M+Na-2H]- 751.34772 217.6
[M]+ 730.37250 225.3
[M]- 730.37360 225.3
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.