CID 482787

11betah,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

3
Patents

250.15689 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 156.8
[M+Na]+ 273.146108 164.7
[M-H]- 249.149614 161.2
[M+NH4]+ 268.190713 178.6
[M+K]+ 289.120048 161.9
[M+H-H2O]+ 233.154150 152.6
[M+HCOO]- 295.155091 170.6
[M+CH3COO]- 309.170741 194.6
[M+Na-2H]- 271.131556 158.8
[M]+ 250.15634142 154.5
[M]- 250.15743858 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

literature stripe

Patent stripe

patents stripe