CID 5318627

Isopetasin

Structural Information

Molecular Formula
C20H28O3
SMILES
C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C
InChI
InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,18H,8-9,11H2,1-6H3/b13-7-/t14-,18+,20+/m0/s1
InChIKey
OFDHBFFGRFCQOW-KSEJUSODSA-N
Compound name
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

72
Patents

316.20386 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.211136 174.1
[M+Na]+ 339.193078 179.3
[M-H]- 315.196584 177.5
[M+NH4]+ 334.237683 192.1
[M+K]+ 355.167018 176.1
[M+H-H2O]+ 299.201120 169.1
[M+HCOO]- 361.202061 187.4
[M+CH3COO]- 375.217711 211.2
[M+Na-2H]- 337.178526 171.3
[M]+ 316.20331142 172.3
[M]- 316.20440858 172.3
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

patents stripe