CID 449200

Chembl369125

Structural Information

Molecular Formula
C14H24N2O5
SMILES
CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](N1)C(=O)O)C(=O)OC)NC(=O)C
InChI
InChI=1S/C14H24N2O5/c1-7(2)5-10(15-8(3)17)12-9(14(20)21-4)6-11(16-12)13(18)19/h7,9-12,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11-,12-/m1/s1
InChIKey
OXAVBPLKPVSWSQ-WRWGMCAJSA-N
Compound name
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-methoxycarbonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

300.16852 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17580 172.0
[M+Na]+ 323.15774 174.5
[M-H]- 299.16124 170.8
[M+NH4]+ 318.20234 185.5
[M+K]+ 339.13168 173.9
[M+H-H2O]+ 283.16578 165.7
[M+HCOO]- 345.16672 186.1
[M+CH3COO]- 359.18237 203.4
[M+Na-2H]- 321.14319 165.9
[M]+ 300.16797 170.1
[M]- 300.16907 170.1
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

patents stripe