CID 75368818

Ambrosic acid

Structural Information

Molecular Formula
C15H20O4
SMILES
C[C@H]1C[C@H]2[C@H](C[C@]3([C@@]1(O2)CCC3=O)C)C(=C)C(=O)O
InChI
InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1
InChIKey
ZONXEWIGPLHXNT-ULEBWITMSA-N
Compound name
2-[(1R,5S,7R,8S,10S)-5,10-dimethyl-4-oxo-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

264.13617 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 160.5
[M+Na]+ 287.125388 167.2
[M-H]- 263.128894 163.8
[M+NH4]+ 282.169993 184.8
[M+K]+ 303.099328 164.8
[M+H-H2O]+ 247.133430 158.2
[M+HCOO]- 309.134371 173.5
[M+CH3COO]- 323.150021 195.6
[M+Na-2H]- 285.110836 161.2
[M]+ 264.13562142 159.3
[M]- 264.13671858 159.3
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.