CID 454914

Chembl166175

Structural Information

Molecular Formula
C32H54N4O5
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)O)C(C)C
InChI
InChI=1S/C32H54N4O5/c1-8-22(4)28(30(39)34-20-24-16-12-13-17-33-24)36-29(38)25(21(2)3)19-27(37)26(18-23-14-10-9-11-15-23)35-31(40)41-32(5,6)7/h12-13,16-17,21-23,25-28,37H,8-11,14-15,18-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,38)/t22?,25-,26-,27-,28-/m0/s1
InChIKey
SHXBHHDCBHQKLF-ISYMSECWSA-N
Compound name
tert-butyl 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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.4094 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.41668 241.8
[M+Na]+ 597.39862 233.1
[M-H]- 573.40212 241.6
[M+NH4]+ 592.44322 241.1
[M+K]+ 613.37256 233.9
[M+H-H2O]+ 557.40666 232.2
[M+HCOO]- 619.40760 247.6
[M+CH3COO]- 633.42325 264.6
[M+Na-2H]- 595.38407 231.7
[M]+ 574.40885 238.5
[M]- 574.40995 238.5
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.