CID 487922

Chembl351439

Structural Information

Molecular Formula
C28H39F2N3O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H39F2N3O7/c1-3-17(2)23(33-28(39)40-16-19-12-8-5-9-13-19)26(36)32-21(14-18-10-6-4-7-11-18)25(35)31-20(15-22(29)30)24(34)27(37)38/h5,8-9,12-13,17-18,20-23H,3-4,6-7,10-11,14-16H2,1-2H3,(H,31,35)(H,32,36)(H,33,39)(H,37,38)/t17-,20-,21-,23-/m0/s1
InChIKey
XMNOUQSNUAXIDM-GCBQAYLCSA-N
Compound name
(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

567.27563 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.28291 232.8
[M+Na]+ 590.26485 225.4
[M-H]- 566.26835 231.3
[M+NH4]+ 585.30945 231.8
[M+K]+ 606.23879 226.5
[M+H-H2O]+ 550.27289 221.6
[M+HCOO]- 612.27383 215.3
[M+CH3COO]- 626.28948 260.1
[M+Na-2H]- 588.25030 220.7
[M]+ 567.27508 226.6
[M]- 567.27618 226.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.