CID 482787

11-beta-h,13-dihydrosantamarine

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@@H](CC=C([C@@H]3[C@H]2OC1=O)C)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/h4,9-13,16H,5-7H2,1-3H3/t9-,10-,11+,12+,13-,15-/m0/s1
InChIKey
DGIMMEWTLSCNGO-DMLGPZFASA-N
Compound name
(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

250.15689 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 156.8
[M+Na]+ 273.14611 164.7
[M-H]- 249.14961 161.2
[M+NH4]+ 268.19071 178.6
[M+K]+ 289.12005 161.9
[M+H-H2O]+ 233.15415 152.6
[M+HCOO]- 295.15509 170.6
[M+CH3COO]- 309.17074 194.6
[M+Na-2H]- 271.13156 158.8
[M]+ 250.15634 154.5
[M]- 250.15744 154.5
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.