CID 188297

Santamarine

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O
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/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
InChIKey
PLSSEPIRACGCBO-PFFFPCNUSA-N
Compound name
(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

277
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 155.4
[M+Na]+ 271.130468 163.6
[M-H]- 247.133974 159.9
[M+NH4]+ 266.175073 177.2
[M+K]+ 287.104408 160.2
[M+H-H2O]+ 231.138510 151.3
[M+HCOO]- 293.139451 169.4
[M+CH3COO]- 307.155101 193.9
[M+Na-2H]- 269.115916 157.5
[M]+ 248.14070142 152.4
[M]- 248.14179858 152.4
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