CID 5483089

Chembl352900

Structural Information

Molecular Formula
C19H31F2N3O7
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C19H31F2N3O7/c1-9(2)7-12(16(27)23-11(8-13(20)21)14(25)17(28)29)24-15(26)10(3)22-18(30)31-19(4,5)6/h9-13H,7-8H2,1-6H3,(H,22,30)(H,23,27)(H,24,26)(H,28,29)/t10-,11-,12-/m0/s1
InChIKey
RAXXNRHNSSEZHQ-SRVKXCTJSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.213 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.22028 202.5
[M+Na]+ 474.20222 216.2
[M-H]- 450.20572 216.9
[M+NH4]+ 469.24682 216.8
[M+K]+ 490.17616 212.9
[M+H-H2O]+ 434.21026 204.0
[M+HCOO]- 496.21120 191.8
[M+CH3COO]- 510.22685 240.3
[M+Na-2H]- 472.18767 198.1
[M]+ 451.21245 195.6
[M]- 451.21355 195.6
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.