CID 25229139

Methyl phomopsenonate

Structural Information

Molecular Formula
C21H30O3
SMILES
CC1=C2CC[C@@H]([C@]23C[C@]4(CCC([C@H]4[C@@H]3CC1=O)(C)C)C)C(=O)OC
InChI
InChI=1S/C21H30O3/c1-12-13-6-7-14(18(23)24-5)21(13)11-20(4)9-8-19(2,3)17(20)15(21)10-16(12)22/h14-15,17H,6-11H2,1-5H3/t14-,15+,17-,20-,21+/m1/s1
InChIKey
PYIWJULOBQCXEN-ZCTIPADRSA-N
Compound name
methyl (1R,2S,9S,10R,14R)-6,11,11,14-tetramethyl-7-oxotetracyclo[7.6.0.01,5.010,14]pentadec-5-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

330.21948 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.226756 181.3
[M+Na]+ 353.208698 189.7
[M-H]- 329.212204 188.1
[M+NH4]+ 348.253303 209.5
[M+K]+ 369.182638 184.5
[M+H-H2O]+ 313.216740 178.7
[M+HCOO]- 375.217681 196.1
[M+CH3COO]- 389.233331 211.8
[M+Na-2H]- 351.194146 178.5
[M]+ 330.21893142 181.9
[M]- 330.22002858 181.9
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

No patent data available for this compound.