CID 139589571

Asperitaconic acid c

Structural Information

Molecular Formula
C11H16O5
SMILES
CC(=O)CCCC[C@@H](C(=C)C(=O)O)C(=O)O
InChI
InChI=1S/C11H16O5/c1-7(12)5-3-4-6-9(11(15)16)8(2)10(13)14/h9H,2-6H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKey
IGSGZWAWTKVRCR-VIFPVBQESA-N
Compound name
(3S)-2-methylidene-3-(5-oxohexyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.09978 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10706 151.4
[M+Na]+ 251.08900 155.7
[M-H]- 227.09250 148.3
[M+NH4]+ 246.13360 167.5
[M+K]+ 267.06294 154.8
[M+H-H2O]+ 211.09704 146.5
[M+HCOO]- 273.09798 167.6
[M+CH3COO]- 287.11363 188.1
[M+Na-2H]- 249.07445 148.8
[M]+ 228.09923 152.0
[M]- 228.10033 152.0
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.