CID 497453

Chembl69077

Structural Information

Molecular Formula
C19H24F2N2O6
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=CC=C1)O
InChI
InChI=1S/C19H24F2N2O6/c1-10(2)8-13(23-18(27)15(24)11-6-4-3-5-7-11)17(26)22-12(9-14(20)21)16(25)19(28)29/h3-7,10,12-15,24H,8-9H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)/t12-,13-,15+/m0/s1
InChIKey
KCFBVRUUXGRDFO-KCQAQPDRSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-4-methylpentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

414.16025 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16753 195.5
[M+Na]+ 437.14947 194.6
[M-H]- 413.15297 192.1
[M+NH4]+ 432.19407 202.3
[M+K]+ 453.12341 194.6
[M+H-H2O]+ 397.15751 186.1
[M+HCOO]- 459.15845 206.9
[M+CH3COO]- 473.17410 228.3
[M+Na-2H]- 435.13492 186.7
[M]+ 414.15970 191.5
[M]- 414.16080 191.5
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.