CID 3032910

11,13-dihydrohelenalin

Structural Information

Molecular Formula
C15H20O4
SMILES
C[C@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O
InChI
InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8-,9-,10+,12+,13-,15-/m0/s1
InChIKey
ICKWITMQEROMDG-MIYBGKPYSA-N
Compound name
(1S,3aR,5S,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

18
Patents

264.13617 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 157.2
[M+Na]+ 287.12539 165.2
[M-H]- 263.12889 163.7
[M+NH4]+ 282.16999 178.9
[M+K]+ 303.09933 164.6
[M+H-H2O]+ 247.13343 155.2
[M+HCOO]- 309.13437 173.0
[M+CH3COO]- 323.15002 198.0
[M+Na-2H]- 285.11084 157.5
[M]+ 264.13562 155.1
[M]- 264.13672 155.1
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