CID 487919

Chembl164538

Structural Information

Molecular Formula
C20H31F2N3O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H31F2N3O9/c1-9(2)6-11(16(29)23-10(7-13(21)22)15(28)18(31)32)24-17(30)12(8-14(26)27)25-19(33)34-20(3,4)5/h9-13H,6-8H2,1-5H3,(H,23,29)(H,24,30)(H,25,33)(H,26,27)(H,31,32)/t10-,11-,12-/m0/s1
InChIKey
KRWHSAUSGXMROU-SRVKXCTJSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

495.20285 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.21013 206.3
[M+Na]+ 518.19207 218.6
[M-H]- 494.19557 222.7
[M+NH4]+ 513.23667 221.3
[M+K]+ 534.16601 215.9
[M+H-H2O]+ 478.20011 207.2
[M+HCOO]- 540.20105 191.7
[M+CH3COO]- 554.21670 245.8
[M+Na-2H]- 516.17752 201.2
[M]+ 495.20230 199.0
[M]- 495.20340 199.0
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.