CID 481839

[s-[1r*,2s*(2s*,3r*)]]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-n,n-(2-quinolinylcarbonyl)-l-valinamide

Structural Information

Molecular Formula
C40H51N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C40H51N5O6/c1-26(2)36(45-37(48)31-21-20-29-18-12-13-19-30(29)42-31)38(49)43-32(22-27-14-8-6-9-15-27)34(46)24-41-25-35(47)33(23-28-16-10-7-11-17-28)44-39(50)51-40(3,4)5/h6-21,26,32-36,41,46-47H,22-25H2,1-5H3,(H,43,49)(H,44,50)(H,45,48)/t32-,33-,34+,35+,36-/m0/s1
InChIKey
JQIQVLXOLOZCCR-MUDBKDJPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.3839 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.39118 259.4
[M+Na]+ 720.37312 250.2
[M-H]- 696.37662 262.2
[M+NH4]+ 715.41772 252.5
[M+K]+ 736.34706 251.0
[M+H-H2O]+ 680.38116 247.8
[M+HCOO]- 742.38210 266.7
[M+CH3COO]- 756.39775 286.3
[M+Na-2H]- 718.35857 255.7
[M]+ 697.38335 257.9
[M]- 697.38445 257.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.