CID 449201

5-[1-(acetylamino)-3-methylbutyl]-2,5-anhydro-3,4-dideoxy-4-(methoxycarbonyl)pentonic acid

Structural Information

Molecular Formula
C14H23NO6
SMILES
CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](O1)C(=O)O)C(=O)OC)NC(=O)C
InChI
InChI=1S/C14H23NO6/c1-7(2)5-10(15-8(3)16)12-9(14(19)20-4)6-11(21-12)13(17)18/h7,9-12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t9-,10+,11-,12-/m1/s1
InChIKey
MUJPWSPVNZGJOW-WRWGMCAJSA-N
Compound name
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-methoxycarbonyloxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

301.15253 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.15981 171.6
[M+Na]+ 324.14175 174.5
[M-H]- 300.14525 173.7
[M+NH4]+ 319.18635 185.7
[M+K]+ 340.11569 176.0
[M+H-H2O]+ 284.14979 165.8
[M+HCOO]- 346.15073 187.7
[M+CH3COO]- 360.16638 205.5
[M+Na-2H]- 322.12720 167.0
[M]+ 301.15198 173.1
[M]- 301.15308 173.1
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