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]+ 351.162456 177.8
[M+Na]+ 373.144398 182.6
[M-H]- 349.147904 180.7
[M+NH4]+ 368.189003 194.4
[M+K]+ 389.118338 179.1
[M+H-H2O]+ 333.152440 172.8
[M+HCOO]- 395.153381 186.3
[M+CH3COO]- 409.169031 213.8
[M+Na-2H]- 371.129846 174.2
[M]+ 350.15463142 179.1
[M]- 350.15572858 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.