CID 139589570

Asperitaconic acid b

Structural Information

Molecular Formula
C13H20O6
SMILES
CC(=O)OCCCCCC[C@@H](C(=C)C(=O)O)C(=O)O
InChI
InChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h11H,1,3-8H2,2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKey
KGTVAJSWHXHSPP-NSHDSACASA-N
Compound name
(2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.12598 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.13326 163.3
[M+Na]+ 295.11520 166.6
[M-H]- 271.11870 159.8
[M+NH4]+ 290.15980 177.5
[M+K]+ 311.08914 165.9
[M+H-H2O]+ 255.12324 157.7
[M+HCOO]- 317.12418 179.0
[M+CH3COO]- 331.13983 195.5
[M+Na-2H]- 293.10065 159.8
[M]+ 272.12543 166.0
[M]- 272.12653 166.0
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.