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

1
Patents

228.09978 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.107056 151.4
[M+Na]+ 251.088998 155.7
[M-H]- 227.092504 148.3
[M+NH4]+ 246.133603 167.5
[M+K]+ 267.062938 154.8
[M+H-H2O]+ 211.097040 146.5
[M+HCOO]- 273.097981 167.6
[M+CH3COO]- 287.113631 188.1
[M+Na-2H]- 249.074446 148.8
[M]+ 228.09923142 152.0
[M]- 228.10032858 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

patents stripe