CID 56658252

Saniculamoid a1

Structural Information

Molecular Formula
C15H24O3
SMILES
CC(C)[C@H]1CC[C@]2([C@@H]1[C@@H]3[C@H](CC[C@H]2O3)C(=O)O)C
InChI
InChI=1S/C15H24O3/c1-8(2)9-6-7-15(3)11-5-4-10(14(16)17)13(18-11)12(9)15/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11-,12+,13+,15-/m1/s1
InChIKey
AXMBGSMQXLXOCB-YZDFOLFKSA-N
Compound name
(1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.17255 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 162.2
[M+Na]+ 275.16177 167.7
[M-H]- 251.16527 164.5
[M+NH4]+ 270.20637 185.6
[M+K]+ 291.13571 165.7
[M+H-H2O]+ 235.16981 159.4
[M+HCOO]- 297.17075 174.4
[M+CH3COO]- 311.18640 195.4
[M+Na-2H]- 273.14722 161.5
[M]+ 252.17200 160.4
[M]- 252.17310 160.4
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.