CID 470146

Chembl290349

Structural Information

Molecular Formula
C27H51N3O3
SMILES
CC(C)CN1C[C@@](C[C@H]1C(=O)NC(C)(C)C)([C@H](CC2CCCCC2)NC(=O)CC(C)(C)C)O
InChI
InChI=1S/C27H51N3O3/c1-19(2)17-30-18-27(33,15-21(30)24(32)29-26(6,7)8)22(14-20-12-10-9-11-13-20)28-23(31)16-25(3,4)5/h19-22,33H,9-18H2,1-8H3,(H,28,31)(H,29,32)/t21-,22-,27-/m0/s1
InChIKey
LKIPCSCCIKSSLF-BERHBOFZSA-N
Compound name
(2S,4S)-N-tert-butyl-4-[(1S)-2-cyclohexyl-1-(3,3-dimethylbutanoylamino)ethyl]-4-hydroxy-1-(2-methylpropyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.39304 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.40032 218.2
[M+Na]+ 488.38226 214.9
[M-H]- 464.38576 219.2
[M+NH4]+ 483.42686 227.5
[M+K]+ 504.35620 213.3
[M+H-H2O]+ 448.39030 212.3
[M+HCOO]- 510.39124 225.0
[M+CH3COO]- 524.40689 240.9
[M+Na-2H]- 486.36771 212.1
[M]+ 465.39249 213.2
[M]- 465.39359 213.2
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.