CID 454911

Chembl168779

Structural Information

Molecular Formula
C33H56N4O4
SMILES
CCCCCC(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)N[C@@H](C(C)CC)C(=O)NCC2=CC=CC=N2)O
InChI
InChI=1S/C33H56N4O4/c1-6-8-10-18-30(39)36-28(20-25-15-11-9-12-16-25)29(38)21-27(23(3)4)32(40)37-31(24(5)7-2)33(41)35-22-26-17-13-14-19-34-26/h13-14,17,19,23-25,27-29,31,38H,6-12,15-16,18,20-22H2,1-5H3,(H,35,41)(H,36,39)(H,37,40)/t24?,27-,28-,29-,31-/m0/s1
InChIKey
BDEQZCBVNFCFFV-KLPRBOJCSA-N
Compound name
(2S,4S,5S)-6-cyclohexyl-5-(hexanoylamino)-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

0
Patents

572.4302 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.43748 247.1
[M+Na]+ 595.41942 237.6
[M-H]- 571.42292 246.3
[M+NH4]+ 590.46402 246.2
[M+K]+ 611.39336 236.5
[M+H-H2O]+ 555.42746 236.4
[M+HCOO]- 617.42840 253.7
[M+CH3COO]- 631.44405 266.1
[M+Na-2H]- 593.40487 234.5
[M]+ 572.42965 243.2
[M]- 572.43075 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.