CID 91820348

Dehydroprephenate

Structural Information

Molecular Formula
C10H12O6
SMILES
C1C[C@@](C=C[C@@H]1O)(CC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C10H12O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1,3,6,11H,2,4-5H2,(H,13,14)(H,15,16)/t6-,10-/m0/s1
InChIKey
MXUSKESWNDDUIC-WKEGUHRASA-N
Compound name
(1S,4R)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

228.06339 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07067 146.7
[M+Na]+ 251.05261 151.9
[M-H]- 227.05611 145.9
[M+NH4]+ 246.09721 163.9
[M+K]+ 267.02655 150.9
[M+H-H2O]+ 211.06065 142.5
[M+HCOO]- 273.06159 162.3
[M+CH3COO]- 287.07724 181.1
[M+Na-2H]- 249.03806 148.2
[M]+ 228.06284 144.0
[M]- 228.06394 144.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.