CID 131751244

Eremopetasin sulfoxide

Structural Information

Molecular Formula
C19H26O4S
SMILES
CC1C(CCC2=CC(=O)C(CC12C)C(=C)C)OC(=O)/C=C/S(=O)C
InChI
InChI=1S/C19H26O4S/c1-12(2)15-11-19(4)13(3)17(7-6-14(19)10-16(15)20)23-18(21)8-9-24(5)22/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8+
InChIKey
PUIKQNUXMJPABH-CMDGGOBGSA-N
Compound name
(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) (E)-3-methylsulfinylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.15518 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.16246 177.8
[M+Na]+ 373.14440 182.6
[M-H]- 349.14790 180.7
[M+NH4]+ 368.18900 194.4
[M+K]+ 389.11834 179.1
[M+H-H2O]+ 333.15244 172.8
[M+HCOO]- 395.15338 186.3
[M+CH3COO]- 409.16903 213.8
[M+Na-2H]- 371.12985 174.2
[M]+ 350.15463 179.1
[M]- 350.15573 179.1
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

No patent data available for this compound.