CID 15957430

3-[2-(4-carboxy-butyrylamino)-4-methyl-pentanoylamino]-5,5-difluoro-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C16H24F2N2O7
SMILES
CC(C)C[C@H](C(=O)N[C@H](CC(F)F)C(=O)C(=O)O)NC(=O)CCCC(=O)O
InChI
InChI=1S/C16H24F2N2O7/c1-8(2)6-10(19-12(21)4-3-5-13(22)23)15(25)20-9(7-11(17)18)14(24)16(26)27/h8-11H,3-7H2,1-2H3,(H,19,21)(H,20,25)(H,22,23)(H,26,27)/t9-,10-/m1/s1
InChIKey
LRJPGETXVUUXHJ-NXEZZACHSA-N
Compound name
(3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.15515 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16243 192.8
[M+Na]+ 417.14437 204.6
[M-H]- 393.14787 201.6
[M+NH4]+ 412.18897 202.8
[M+K]+ 433.11831 199.3
[M+H-H2O]+ 377.15241 180.7
[M+HCOO]- 439.15335 184.6
[M+CH3COO]- 453.16900 225.0
[M+Na-2H]- 415.12982 187.8
[M]+ 394.15460 185.3
[M]- 394.15570 185.3
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.