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]+ 333.20604 177.7
[M+Na]+ 355.18798 183.5
[M-H]- 331.19148 180.1
[M+NH4]+ 350.23258 194.4
[M+K]+ 371.16192 180.7
[M+H-H2O]+ 315.19602 173.1
[M+HCOO]- 377.19696 190.3
[M+CH3COO]- 391.21261 211.4
[M+Na-2H]- 353.17343 177.7
[M]+ 332.19821 178.0
[M]- 332.19931 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.