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]+ 249.148526 155.6
[M+Na]+ 271.130468 163.1
[M-H]- 247.133974 159.7
[M+NH4]+ 266.175073 177.3
[M+K]+ 287.104408 159.2
[M+H-H2O]+ 231.138510 151.7
[M+HCOO]- 293.139451 168.3
[M+CH3COO]- 307.155101 193.6
[M+Na-2H]- 269.115916 156.8
[M]+ 248.14070142 150.5
[M]- 248.14179858 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

literature stripe

Patent stripe

patents stripe