CID 5371268

Schembl5933328

Structural Information

Molecular Formula
C21H30O3
SMILES
CC/C=C/CC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C)C
InChI
InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+
InChIKey
NZKIRHFOLVYKFT-CMDGGOBGSA-N
Compound name
[2-methyl-4-oxo-3-[(E)-pent-2-enyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

4358
Patents

330.21948 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 179.6
[M+Na]+ 353.20870 190.2
[M+NH4]+ 348.25330 187.1
[M+K]+ 369.18264 185.7
[M-H]- 329.21220 187.3
[M+Na-2H]- 351.19415 184.7
[M]+ 330.21893 184.3
[M]- 330.22003 184.3
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