CID 505929

Chembl57336

Structural Information

Molecular Formula
C14H23ClN2O4
SMILES
CCC(CC)O[C@H]1[C@@H]([C@H](CC(=C1Cl)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C14H23ClN2O4/c1-4-8(5-2)21-13-11(15)9(14(19)20)6-10(16)12(13)17-7(3)18/h8,10,12-13H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)/t10-,12+,13+/m0/s1
InChIKey
YORQPJJSBLLNJV-CYZMBNFOSA-N
Compound name
(3S,4R,5S)-4-acetamido-5-amino-2-chloro-3-pentan-3-yloxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.13464 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.14192 173.5
[M+Na]+ 341.12386 178.7
[M-H]- 317.12736 175.0
[M+NH4]+ 336.16846 187.7
[M+K]+ 357.09780 175.6
[M+H-H2O]+ 301.13190 168.4
[M+HCOO]- 363.13284 187.3
[M+CH3COO]- 377.14849 211.6
[M+Na-2H]- 339.10931 169.5
[M]+ 318.13409 174.1
[M]- 318.13519 174.1
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

No patent data available for this compound.