CID 325797

Sesquiterpene lactone ts-6

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1CC2C(C(C3(C1CCC3=O)C)O)C(=C)C(=O)O2
InChI
InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3
InChIKey
IOUNDPHKKPZPKB-UHFFFAOYSA-N
Compound name
9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

264.13617 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 157.6
[M+Na]+ 287.125388 164.9
[M-H]- 263.128894 163.7
[M+NH4]+ 282.169993 179.0
[M+K]+ 303.099328 163.7
[M+H-H2O]+ 247.133430 155.6
[M+HCOO]- 309.134371 172.2
[M+CH3COO]- 323.150021 197.7
[M+Na-2H]- 285.110836 157.0
[M]+ 264.13562142 153.4
[M]- 264.13671858 153.4
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