CID 442256

Grosheimin

Structural Information

Molecular Formula
C15H18O4
SMILES
C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O
InChI
InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1
InChIKey
YGMIBVIKXJJQQJ-MSOSQAFRSA-N
Compound name
(3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

145
Patents

262.1205 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 157.3
[M+Na]+ 285.109718 164.6
[M-H]- 261.113224 163.5
[M+NH4]+ 280.154323 177.1
[M+K]+ 301.083658 163.5
[M+H-H2O]+ 245.117760 155.4
[M+HCOO]- 307.118701 172.0
[M+CH3COO]- 321.134351 198.7
[M+Na-2H]- 283.095166 154.9
[M]+ 262.11995142 152.5
[M]- 262.12104858 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.