CID 454908

(2s,4s,5s)-5-amino-6-cyclohexyl-4-hydroxy-2-isopropyl-n-[(1s)-2-methyl-1-(2-pyridylmethylcarbamoyl)butyl]hexanamide

Structural Information

Molecular Formula
C27H46N4O3
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)N)O)C(C)C
InChI
InChI=1S/C27H46N4O3/c1-5-19(4)25(27(34)30-17-21-13-9-10-14-29-21)31-26(33)22(18(2)3)16-24(32)23(28)15-20-11-7-6-8-12-20/h9-10,13-14,18-20,22-25,32H,5-8,11-12,15-17,28H2,1-4H3,(H,30,34)(H,31,33)/t19?,22-,23-,24-,25-/m0/s1
InChIKey
RDJXAEYEVQHGII-BEBKDCSNSA-N
Compound name
(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

474.357 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.36428 221.7
[M+Na]+ 497.34622 214.9
[M-H]- 473.34972 221.5
[M+NH4]+ 492.39082 224.7
[M+K]+ 513.32016 213.6
[M+H-H2O]+ 457.35426 211.7
[M+HCOO]- 519.35520 230.3
[M+CH3COO]- 533.37085 247.2
[M+Na-2H]- 495.33167 211.6
[M]+ 474.35645 214.7
[M]- 474.35755 214.7
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.