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

2
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

patents stripe