CID 56844027

93923-82-1

Structural Information

Molecular Formula
C14H22O6
SMILES
C1C=CCC(C1C(=O)O)C(=O)OCCC(CCO)CO
InChI
InChI=1S/C14H22O6/c15-7-5-10(9-16)6-8-20-14(19)12-4-2-1-3-11(12)13(17)18/h1-2,10-12,15-16H,3-9H2,(H,17,18)
InChIKey
JMOHLXDZKHGJMS-UHFFFAOYSA-N
Compound name
6-[5-hydroxy-3-(hydroxymethyl)pentoxy]carbonylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.14163 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.148906 166.5
[M+Na]+ 309.130848 168.8
[M-H]- 285.134354 164.6
[M+NH4]+ 304.175453 179.5
[M+K]+ 325.104788 167.2
[M+H-H2O]+ 269.138890 160.2
[M+HCOO]- 331.139831 180.6
[M+CH3COO]- 345.155481 193.6
[M+Na-2H]- 307.116296 164.5
[M]+ 286.14108142 165.5
[M]- 286.14217858 165.5
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.