CID 497448

Chembl323980

Structural Information

Molecular Formula
C20H23F5N2O6
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)C(F)(F)F)O
InChI
InChI=1S/C20H23F5N2O6/c1-9(2)7-13(17(30)26-12(8-14(21)22)16(29)19(32)33)27-18(31)15(28)10-3-5-11(6-4-10)20(23,24)25/h3-6,9,12-15,28H,7-8H2,1-2H3,(H,26,30)(H,27,31)(H,32,33)/t12-,13-,15+/m0/s1
InChIKey
KPNCPRKMXLOYRV-KCQAQPDRSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-methylpentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.1476 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.15488 203.5
[M+Na]+ 505.13682 203.8
[M-H]- 481.14032 196.6
[M+NH4]+ 500.18142 201.8
[M+K]+ 521.11076 203.3
[M+H-H2O]+ 465.14486 192.5
[M+HCOO]- 527.14580 186.6
[M+CH3COO]- 541.16145 240.0
[M+Na-2H]- 503.12227 193.7
[M]+ 482.14705 196.1
[M]- 482.14815 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.