CID 469368

Chembl177011

Structural Information

Molecular Formula
C43H42N4O9S
SMILES
CC(C)(C)NC(=O)C1=C(C=CC2=CC=CC=C21)OC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=CC5=C(C=C4)C(=O)C6=CC=CC=C6S5(=O)=O)O
InChI
InChI=1S/C43H42N4O9S/c1-43(2,3)47-42(53)38-28-14-8-7-13-26(28)18-20-34(38)56-24-33(48)31(21-25-11-5-4-6-12-25)45-41(52)32(23-37(44)49)46-40(51)27-17-19-30-36(22-27)57(54,55)35-16-10-9-15-29(35)39(30)50/h4-20,22,31-33,48H,21,23-24H2,1-3H3,(H2,44,49)(H,45,52)(H,46,51)(H,47,53)/t31-,32-,33+/m0/s1
InChIKey
JWFTWVQDJNNTRU-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]oxy-3-hydroxy-1-phenylbutan-2-yl]-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

790.2673 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.27458 264.9
[M+Na]+ 813.25652 273.6
[M-H]- 789.26002 269.9
[M+NH4]+ 808.30112 270.7
[M+K]+ 829.23046 261.9
[M+H-H2O]+ 773.26456 245.8
[M+HCOO]- 835.26550 271.7
[M+CH3COO]- 849.28115 302.7
[M+Na-2H]- 811.24197 294.3
[M]+ 790.26675 309.9
[M]- 790.26785 309.9
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.