CID 497449

Chembl113467

Structural Information

Molecular Formula
C19H23ClF2N2O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)[C@@H](C1=CC=C(C=C1)Cl)O
InChI
InChI=1S/C19H23ClF2N2O6/c1-9(2)7-13(17(27)23-12(8-14(21)22)16(26)19(29)30)24-18(28)15(25)10-3-5-11(20)6-4-10/h3-6,9,12-15,25H,7-8H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)/t12-,13-,15+/m0/s1
InChIKey
CGWGSKHRCDYCJD-KCQAQPDRSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2R)-2-(4-chlorophenyl)-2-hydroxyacetyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.12128 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.12856 196.8
[M+Na]+ 471.11050 197.8
[M-H]- 447.11400 194.2
[M+NH4]+ 466.15510 203.8
[M+K]+ 487.08444 196.0
[M+H-H2O]+ 431.11854 189.4
[M+HCOO]- 493.11948 204.4
[M+CH3COO]- 507.13513 233.1
[M+Na-2H]- 469.09595 187.7
[M]+ 448.12073 196.1
[M]- 448.12183 196.1
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.