CID 12314130

Petasitin

Structural Information

Molecular Formula
C20H28O4
SMILES
C/C=C(\C)/C(=O)OC1CCC2=CC(=O)C(=CC2(C1C)C)C(C)(C)O
InChI
InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7+
InChIKey
ITHGBLBTVGSKLJ-KPKJPENVSA-N
Compound name
[7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

332.19876 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 177.7
[M+Na]+ 355.187978 183.5
[M-H]- 331.191484 180.1
[M+NH4]+ 350.232583 194.4
[M+K]+ 371.161918 180.7
[M+H-H2O]+ 315.196020 173.1
[M+HCOO]- 377.196961 190.3
[M+CH3COO]- 391.212611 211.4
[M+Na-2H]- 353.173426 177.7
[M]+ 332.19821142 178.0
[M]- 332.19930858 178.0
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