CID 492550

Chembl160018

Structural Information

Molecular Formula
C19H27F4N3O9
SMILES
CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(F)F)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChI
InChI=1S/C19H27F4N3O9/c1-19(2,3)35-18(34)26-8(4-5-13(27)28)15(30)25-10(7-12(22)23)16(31)24-9(6-11(20)21)14(29)17(32)33/h8-12H,4-7H2,1-3H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t8-,9-,10-/m0/s1
InChIKey
AOGRPVCFUNCMEO-GUBZILKMSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4,4-difluorobutanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.16833 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.17561 206.3
[M+Na]+ 540.15755 218.5
[M-H]- 516.16105 222.8
[M+NH4]+ 535.20215 221.3
[M+K]+ 556.13149 216.2
[M+H-H2O]+ 500.16559 207.2
[M+HCOO]- 562.16653 191.7
[M+CH3COO]- 576.18218 247.9
[M+Na-2H]- 538.14300 201.3
[M]+ 517.16778 196.8
[M]- 517.16888 196.8
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.