CID 5479441

Chembl355867

Structural Information

Molecular Formula
C34H51N5O5
SMILES
CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C(CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(=O)NCC(C)(C)C
InChI
InChI=1S/C34H51N5O5/c1-21(2)24(31(42)36-20-34(3,4)5)18-29(40)27(17-22-11-7-6-8-12-22)38-33(44)28(19-30(35)41)39-32(43)26-16-15-23-13-9-10-14-25(23)37-26/h9-10,13-16,21-22,24,27-29,40H,6-8,11-12,17-20H2,1-5H3,(H2,35,41)(H,36,42)(H,38,44)(H,39,43)/t24-,27-,28?,29-/m0/s1
InChIKey
YFPJVAMWHSOWMB-GLVGJZHTSA-N
Compound name
N-[(2S,3S,5S)-1-cyclohexyl-5-(2,2-dimethylpropylcarbamoyl)-3-hydroxy-6-methylheptan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.38904 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.39632 243.8
[M+Na]+ 632.37826 235.1
[M-H]- 608.38176 243.9
[M+NH4]+ 627.42286 241.7
[M+K]+ 648.35220 235.6
[M+H-H2O]+ 592.38630 234.4
[M+HCOO]- 654.38724 248.9
[M+CH3COO]- 668.40289 274.8
[M+Na-2H]- 630.36371 235.9
[M]+ 609.38849 238.0
[M]- 609.38959 238.0
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.