CID 22226

Mexicanin e

Structural Information

Molecular Formula
C14H16O3
SMILES
C[C@@H]1C[C@@H]2[C@H](C[C@@H]3[C@H]1C=CC3=O)C(=C)C(=O)O2
InChI
InChI=1S/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3/t7-,9+,10-,11-,13-/m1/s1
InChIKey
GQOWVFHMXITOCQ-QWRHMFJTSA-N
Compound name
(3aR,5R,5aR,8aR,9aR)-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

232.10994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11722 152.2
[M+Na]+ 255.09916 160.2
[M+NH4]+ 250.14376 159.7
[M+K]+ 271.07310 159.6
[M-H]- 231.10266 154.0
[M+Na-2H]- 253.08461 152.1
[M]+ 232.10939 153.6
[M]- 232.11049 153.6
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