CID 101596915

Dtxsid201114624

Structural Information

Molecular Formula
C15H22O4
SMILES
C[C@@H]1[C@@H]2CC[C@]3([C@@H](CC(=O)[C@H]([C@@H]3[C@H]2OC1=O)C)O)C
InChI
InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7-9,11-13,17H,4-6H2,1-3H3/t7-,8-,9+,11-,12-,13+,15+/m1/s1
InChIKey
YRFWEPYMRLGVBZ-ANGHFORKSA-N
Compound name
(3R,3aS,5aR,6R,9S,9aS,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

266.1518 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.159076 159.0
[M+Na]+ 289.141018 166.9
[M-H]- 265.144524 163.4
[M+NH4]+ 284.185623 180.2
[M+K]+ 305.114958 164.3
[M+H-H2O]+ 249.149060 155.3
[M+HCOO]- 311.150001 171.7
[M+CH3COO]- 325.165651 197.9
[M+Na-2H]- 287.126466 159.9
[M]+ 266.15125142 156.6
[M]- 266.15234858 156.6
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