CID 471212

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[2-[(1-methylcyclohexyl)carbamoyl]phenyl]propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C38H43N5O5
SMILES
CC1(CCCCC1)NC(=O)C2=CC=CC=C2C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H43N5O5/c1-38(20-10-3-11-21-38)43-35(46)28-16-8-6-15-27(28)23-33(44)31(22-25-12-4-2-5-13-25)41-37(48)32(24-34(39)45)42-36(47)30-19-18-26-14-7-9-17-29(26)40-30/h2,4-9,12-19,31-33,44H,3,10-11,20-24H2,1H3,(H2,39,45)(H,41,48)(H,42,47)(H,43,46)/t31-,32-,33+/m0/s1
InChIKey
FBTOKXPPIMZPQV-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-[(1-methylcyclohexyl)carbamoyl]phenyl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.3264 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.33368 246.8
[M+Na]+ 672.31562 240.0
[M-H]- 648.31912 252.9
[M+NH4]+ 667.36022 243.6
[M+K]+ 688.28956 238.1
[M+H-H2O]+ 632.32366 234.1
[M+HCOO]- 694.32460 255.8
[M+CH3COO]- 708.34025 277.6
[M+Na-2H]- 670.30107 243.9
[M]+ 649.32585 239.5
[M]- 649.32695 239.5
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.