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]+ 293.174726 166.2
[M+Na]+ 315.156668 173.6
[M-H]- 291.160174 170.9
[M+NH4]+ 310.201273 188.9
[M+K]+ 331.130608 172.0
[M+H-H2O]+ 275.164710 161.9
[M+HCOO]- 337.165651 180.2
[M+CH3COO]- 351.181301 204.2
[M+Na-2H]- 313.142116 169.1
[M]+ 292.16690142 168.4
[M]- 292.16799858 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.