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

2
Patents

336.1759 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.183176 177.7
[M+Na]+ 359.165118 181.9
[M-H]- 335.168624 180.3
[M+NH4]+ 354.209723 195.2
[M+K]+ 375.139058 177.9
[M+H-H2O]+ 319.173160 172.7
[M+HCOO]- 381.174101 185.5
[M+CH3COO]- 395.189751 211.2
[M+Na-2H]- 357.150566 173.8
[M]+ 336.17535142 177.3
[M]- 336.17644858 177.3
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.