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

364
Patents

226.12051 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 154.0
[M+Na]+ 249.10973 160.9
[M+NH4]+ 244.15433 159.2
[M+K]+ 265.08367 158.4
[M-H]- 225.11323 151.9
[M+Na-2H]- 247.09518 153.9
[M]+ 226.11996 153.7
[M]- 226.12106 153.7
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