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 177.7
[M+Na]+ 359.16512 181.9
[M-H]- 335.16862 180.3
[M+NH4]+ 354.20972 195.2
[M+K]+ 375.13906 177.9
[M+H-H2O]+ 319.17316 172.7
[M+HCOO]- 381.17410 185.5
[M+CH3COO]- 395.18975 211.2
[M+Na-2H]- 357.15057 173.8
[M]+ 336.17535 177.3
[M]- 336.17645 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.