CID 454913

Chembl433729

Structural Information

Molecular Formula
C33H49N5O4
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)C3=CC=CC=N3)O)C(C)C
InChI
InChI=1S/C33H49N5O4/c1-5-23(4)30(33(42)36-21-25-15-9-11-17-34-25)38-31(40)26(22(2)3)20-29(39)28(19-24-13-7-6-8-14-24)37-32(41)27-16-10-12-18-35-27/h9-12,15-18,22-24,26,28-30,39H,5-8,13-14,19-21H2,1-4H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,28-,29-,30-/m0/s1
InChIKey
UVPQQORJRVVVAL-DXNHQLGUSA-N
Compound name
N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.3785 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.38578 239.3
[M+Na]+ 602.36772 230.4
[M-H]- 578.37122 240.9
[M+NH4]+ 597.41232 236.0
[M+K]+ 618.34166 229.0
[M+H-H2O]+ 562.37576 227.3
[M+HCOO]- 624.37670 245.9
[M+CH3COO]- 638.39235 264.9
[M+Na-2H]- 600.35317 230.7
[M]+ 579.37795 233.4
[M]- 579.37905 233.4
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.