CID 15957439

(3r)-3-[[(2r)-2-[[2-[2-(carboxymethyl)-1,3-dioxolan-2-yl]acetyl]amino]-4-methyl-pentanoyl]amino]-5,5-difluoro-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C18H26F2N2O9
SMILES
CC(C)C[C@H](C(=O)N[C@H](CC(F)F)C(=O)C(=O)O)NC(=O)CC1(OCCO1)CC(=O)O
InChI
InChI=1S/C18H26F2N2O9/c1-9(2)5-11(16(27)22-10(6-12(19)20)15(26)17(28)29)21-13(23)7-18(8-14(24)25)30-3-4-31-18/h9-12H,3-8H2,1-2H3,(H,21,23)(H,22,27)(H,24,25)(H,28,29)/t10-,11-/m1/s1
InChIKey
WIXFCNQIBNNBJV-GHMZBOCLSA-N
Compound name
(3R)-3-[[(2R)-2-[[2-[2-(carboxymethyl)-1,3-dioxolan-2-yl]acetyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.16064 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.16792 203.7
[M+Na]+ 475.14986 201.9
[M-H]- 451.15336 201.2
[M+NH4]+ 470.19446 211.5
[M+K]+ 491.12380 205.7
[M+H-H2O]+ 435.15790 196.7
[M+HCOO]- 497.15884 199.6
[M+CH3COO]- 511.17449 232.6
[M+Na-2H]- 473.13531 196.3
[M]+ 452.16009 202.4
[M]- 452.16119 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.