CID 15957431

5,5-difluoro-3-(4-methyl-2-pentanoylamino-pentanoylamino)-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C16H26F2N2O5
SMILES
CCCCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O
InChI
InChI=1S/C16H26F2N2O5/c1-4-5-6-13(21)19-11(7-9(2)3)15(23)20-10(8-12(17)18)14(22)16(24)25/h9-12H,4-8H2,1-3H3,(H,19,21)(H,20,23)(H,24,25)/t10-,11-/m1/s1
InChIKey
PCWKGHFVBZQTSZ-GHMZBOCLSA-N
Compound name
(3R)-5,5-difluoro-3-[[(2R)-4-methyl-2-(pentanoylamino)pentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.18097 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.18825 187.4
[M+Na]+ 387.17019 187.7
[M-H]- 363.17369 182.1
[M+NH4]+ 382.21479 201.2
[M+K]+ 403.14413 187.9
[M+H-H2O]+ 347.17823 178.8
[M+HCOO]- 409.17917 187.2
[M+CH3COO]- 423.19482 222.6
[M+Na-2H]- 385.15564 178.5
[M]+ 364.18042 185.5
[M]- 364.18152 185.5
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.