CID 487918

Chembl163917

Structural Information

Molecular Formula
C21H33F2N3O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12-,13-/m0/s1
InChIKey
WXVMZATZAOHPFR-AVGNSLFASA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

509.21848 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.22576 209.8
[M+Na]+ 532.20770 221.8
[M-H]- 508.21120 225.8
[M+NH4]+ 527.25230 224.7
[M+K]+ 548.18164 219.5
[M+H-H2O]+ 492.21574 210.5
[M+HCOO]- 554.21668 194.7
[M+CH3COO]- 568.23233 248.5
[M+Na-2H]- 530.19315 204.2
[M]+ 509.21793 202.4
[M]- 509.21903 202.4
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.