CID 482788

Reynosin

Structural Information

Molecular Formula
C15H20O3
SMILES
C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O)OC(=O)C3=C
InChI
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1
InChIKey
FKBUODICGDOIGB-PFFFPCNUSA-N
Compound name
(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

149
Patents

248.14125 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 155.6
[M+Na]+ 271.13047 163.1
[M-H]- 247.13397 159.7
[M+NH4]+ 266.17507 177.3
[M+K]+ 287.10441 159.2
[M+H-H2O]+ 231.13851 151.7
[M+HCOO]- 293.13945 168.3
[M+CH3COO]- 307.15510 193.6
[M+Na-2H]- 269.11592 156.8
[M]+ 248.14070 150.5
[M]- 248.14180 150.5
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.