CID 94253

Vulgarin

Structural Information

Molecular Formula
C15H20O4
SMILES
C[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@H]2OC1=O)[C@](C=CC3=O)(C)O)C
InChI
InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1
InChIKey
NGPDZEACIWDCKX-WUDKWMPASA-N
Compound name
(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

107
Patents

264.13617 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 156.6
[M+Na]+ 287.12539 165.8
[M-H]- 263.12889 161.4
[M+NH4]+ 282.16999 179.8
[M+K]+ 303.09933 163.1
[M+H-H2O]+ 247.13343 153.0
[M+HCOO]- 309.13437 170.8
[M+CH3COO]- 323.15002 195.9
[M+Na-2H]- 285.11084 160.4
[M]+ 264.13562 155.7
[M]- 264.13672 155.7
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