CID 38357880

Asperitaconic acid a

Structural Information

Molecular Formula
C12H20O5
SMILES
COC(=O)[C@@H](CCCCCCO)C(=C)C(=O)O
InChI
InChI=1S/C12H20O5/c1-9(11(14)15)10(12(16)17-2)7-5-3-4-6-8-13/h10,13H,1,3-8H2,2H3,(H,14,15)/t10-/m0/s1
InChIKey
CPKOINXTFBNYMW-JTQLQIEISA-N
Compound name
(3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.13107 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.13835 158.4
[M+Na]+ 267.12029 162.1
[M-H]- 243.12379 155.0
[M+NH4]+ 262.16489 174.0
[M+K]+ 283.09423 161.1
[M+H-H2O]+ 227.12833 153.0
[M+HCOO]- 289.12927 175.0
[M+CH3COO]- 303.14492 190.2
[M+Na-2H]- 265.10574 156.4
[M]+ 244.13052 160.6
[M]- 244.13162 160.6
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.