CID 500888

Methyl 2-[trimethyl(oxo)[?]yl]acetate

Structural Information

Molecular Formula
C17H24O4
SMILES
CC1=CC2[C@@H]3[C@@](C1CC(=O)OC)(CCC[C@@]3(C(=O)O2)C)C
InChI
InChI=1S/C17H24O4/c1-10-8-12-14-16(2,11(10)9-13(18)20-4)6-5-7-17(14,3)15(19)21-12/h8,11-12,14H,5-7,9H2,1-4H3/t11?,12?,14-,16-,17+/m1/s1
InChIKey
RKATVYQIDPSOOH-VSCDXZKESA-N
Compound name
methyl 2-[(4S,8R,12R)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.16745 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 166.2
[M+Na]+ 315.15667 173.6
[M-H]- 291.16017 170.9
[M+NH4]+ 310.20127 188.9
[M+K]+ 331.13061 172.0
[M+H-H2O]+ 275.16471 161.9
[M+HCOO]- 337.16565 180.2
[M+CH3COO]- 351.18130 204.2
[M+Na-2H]- 313.14212 169.1
[M]+ 292.16690 168.4
[M]- 292.16800 168.4
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.