CID 454912

Chembl168651

Structural Information

Molecular Formula
C35H52N4O5
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)COC3=CC=CC=C3)O)C(C)C
InChI
InChI=1S/C35H52N4O5/c1-5-25(4)33(35(43)37-22-27-16-12-13-19-36-27)39-34(42)29(24(2)3)21-31(40)30(20-26-14-8-6-9-15-26)38-32(41)23-44-28-17-10-7-11-18-28/h7,10-13,16-19,24-26,29-31,33,40H,5-6,8-9,14-15,20-23H2,1-4H3,(H,37,43)(H,38,41)(H,39,42)/t25?,29-,30-,31-,33-/m0/s1
InChIKey
QDOGNKPGDPBJGC-LBRCZLFKSA-N
Compound name
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-5-[(2-phenoxyacetyl)amino]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.3938 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.40108 247.8
[M+Na]+ 631.38302 237.7
[M-H]- 607.38652 250.0
[M+NH4]+ 626.42762 244.4
[M+K]+ 647.35696 237.1
[M+H-H2O]+ 591.39106 235.9
[M+HCOO]- 653.39200 255.0
[M+CH3COO]- 667.40765 270.0
[M+Na-2H]- 629.36847 237.7
[M]+ 608.39325 243.2
[M]- 608.39435 243.2
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.