CID 189086

Dihydroreynosin

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@@H](CCC(=C)[C@@H]3[C@H]2OC1=O)O)C
InChI
InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11+,12+,13-,15-/m0/s1
InChIKey
JWBPWNWPEVPCMJ-DMLGPZFASA-N
Compound name
(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

250.15689 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 157.0
[M+Na]+ 273.146108 164.2
[M-H]- 249.149614 161.1
[M+NH4]+ 268.190713 178.7
[M+K]+ 289.120048 160.9
[M+H-H2O]+ 233.154150 153.0
[M+HCOO]- 295.155091 169.6
[M+CH3COO]- 309.170741 194.3
[M+Na-2H]- 271.131556 158.2
[M]+ 250.15634142 152.6
[M]- 250.15743858 152.6
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