CID 6443968

Tuberonic acid

Structural Information

Molecular Formula
C12H18O4
SMILES
C1CC(=O)[C@H]([C@H]1CC(=O)O)C/C=C\CCO
InChI
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10+/m1/s1
InChIKey
RZGFUGXQKMEMOO-SZXTZRQCSA-N
Compound name
2-[(1R,2S)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

376
Patents

226.12051 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 152.9
[M+Na]+ 249.109728 158.3
[M-H]- 225.113234 153.0
[M+NH4]+ 244.154333 171.4
[M+K]+ 265.083668 155.1
[M+H-H2O]+ 209.117770 147.8
[M+HCOO]- 271.118711 171.6
[M+CH3COO]- 285.134361 184.1
[M+Na-2H]- 247.095176 151.9
[M]+ 226.11996142 151.6
[M]- 226.12105858 151.6
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