CID 451652

(2s,4s,5s)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-2-isopropyl-n-[(1s,2s)-2-methyl-1-(2-pyridylmethylcarbamoyl)butyl]hexanamide

Structural Information

Molecular Formula
C33H56N4O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)CC(C)(C)C)O)C(C)C
InChI
InChI=1S/C33H56N4O4/c1-8-23(4)30(32(41)35-21-25-16-12-13-17-34-25)37-31(40)26(22(2)3)19-28(38)27(18-24-14-10-9-11-15-24)36-29(39)20-33(5,6)7/h12-13,16-17,22-24,26-28,30,38H,8-11,14-15,18-21H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t23-,26-,27-,28-,30-/m0/s1
InChIKey
RLQUQIUJPBZNMI-NFWZRYHXSA-N
Compound name
(2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-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

4
References

0
Patents

572.4302 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.43748 243.6
[M+Na]+ 595.41942 234.6
[M-H]- 571.42292 243.2
[M+NH4]+ 590.46402 242.9
[M+K]+ 611.39336 234.4
[M+H-H2O]+ 555.42746 234.0
[M+HCOO]- 617.42840 248.8
[M+CH3COO]- 631.44405 265.9
[M+Na-2H]- 593.40487 232.6
[M]+ 572.42965 239.2
[M]- 572.43075 239.2
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.