CID 168010361

Spironostoic acid

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@H]1CC(=O)C=C([C@]12CC[C@H](C2)[C@H](C)C(=O)O)C
InChI
InChI=1S/C15H22O3/c1-9-6-13(16)7-10(2)15(9)5-4-12(8-15)11(3)14(17)18/h6,10-12H,4-5,7-8H2,1-3H3,(H,17,18)/t10-,11-,12+,15+/m0/s1
InChIKey
SABXXOBLGYAFAZ-UUIJZJDISA-N
Compound name
(2S)-2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 158.3
[M+Na]+ 273.146108 164.2
[M-H]- 249.149614 162.4
[M+NH4]+ 268.190713 179.2
[M+K]+ 289.120048 161.5
[M+H-H2O]+ 233.154150 153.9
[M+HCOO]- 295.155091 174.7
[M+CH3COO]- 309.170741 193.4
[M+Na-2H]- 271.131556 156.7
[M]+ 250.15634142 154.9
[M]- 250.15743858 154.9
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

No patent data available for this compound.