CID 131751919

Arabsin

Structural Information

Molecular Formula
C15H22O4
SMILES
CC1C2C(CC3(CCC(=O)C(C3C2OC1=O)C)C)O
InChI
InChI=1S/C15H22O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h7-8,10-13,17H,4-6H2,1-3H3
InChIKey
SCHUPVUUEKIZGP-UHFFFAOYSA-N
Compound name
4-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

0
Patents

266.1518 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 159.0
[M+Na]+ 289.14102 166.9
[M-H]- 265.14452 163.4
[M+NH4]+ 284.18562 180.2
[M+K]+ 305.11496 164.3
[M+H-H2O]+ 249.14906 155.3
[M+HCOO]- 311.15000 171.7
[M+CH3COO]- 325.16565 197.9
[M+Na-2H]- 287.12647 159.9
[M]+ 266.15125 156.6
[M]- 266.15235 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