CID 497444

Chembl113402

Structural Information

Molecular Formula
C26H30F2N2O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)CC(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C26H30F2N2O5/c1-16(2)13-21(25(33)30-20(15-22(27)28)24(32)26(34)35)29-23(31)14-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-22H,13-15H2,1-2H3,(H,29,31)(H,30,33)(H,34,35)/t20-,21-/m0/s1
InChIKey
MDBNXBYTYXBEOF-SFTDATJTSA-N
Compound name
(3S)-3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.21228 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.21956 217.5
[M+Na]+ 511.20150 214.9
[M-H]- 487.20500 217.8
[M+NH4]+ 506.24610 221.4
[M+K]+ 527.17544 213.3
[M+H-H2O]+ 471.20954 206.4
[M+HCOO]- 533.21048 229.1
[M+CH3COO]- 547.22613 244.4
[M+Na-2H]- 509.18695 208.5
[M]+ 488.21173 214.0
[M]- 488.21283 214.0
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.