CID 13919187

Tussilagonone

Structural Information

Molecular Formula
C21H30O3
SMILES
CC/C(=C/C(=O)OC1CC(C\2C(C1=C)CC(=O)/C2=C\C)C(C)C)/C
InChI
InChI=1S/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8+
InChIKey
ORVROQPLYIDWBD-QXJXSTHZSA-N
Compound name
[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

330.21948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 181.5
[M+Na]+ 353.20870 186.3
[M-H]- 329.21220 184.7
[M+NH4]+ 348.25330 198.9
[M+K]+ 369.18264 181.8
[M+H-H2O]+ 313.21674 176.7
[M+HCOO]- 375.21768 195.3
[M+CH3COO]- 389.23333 215.0
[M+Na-2H]- 351.19415 173.9
[M]+ 330.21893 180.1
[M]- 330.22003 180.1
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

patents stripe