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]+ 331.22676 181.3
[M+Na]+ 353.20870 189.7
[M-H]- 329.21220 188.1
[M+NH4]+ 348.25330 209.5
[M+K]+ 369.18264 184.5
[M+H-H2O]+ 313.21674 178.7
[M+HCOO]- 375.21768 196.1
[M+CH3COO]- 389.23333 211.8
[M+Na-2H]- 351.19415 178.5
[M]+ 330.21893 181.9
[M]- 330.22003 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.