CID 131751866

S-japonin

Structural Information

Molecular Formula
C19H28O3S
SMILES
CC1CC(CC2C1(CC(=C(C)C)C(=O)C2)C)OC(=O)/C=C/SC
InChI
InChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-7-23-5/h6-7,13-15H,8-11H2,1-5H3/b7-6+
InChIKey
HDHDUJDLKYTRAS-VOTSOKGWSA-N
Compound name
(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl) (E)-3-methylsulfanylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

336.1759 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.18318 181.8
[M+Na]+ 359.16512 189.9
[M+NH4]+ 354.20972 190.0
[M+K]+ 375.13906 180.1
[M-H]- 335.16862 182.3
[M+Na-2H]- 357.15057 183.1
[M]+ 336.17535 183.4
[M]- 336.17645 183.4
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

No patent data available for this compound.