CID 10336624

2-(2-furyl)ethyl-trimethyl-[?]dione

Structural Information

Molecular Formula
C20H24O4
SMILES
CC1=C([C@]2(CCC[C@]3(C2[C@@H](C1=O)OC3=O)C)C)CCC4=CC=CO4
InChI
InChI=1S/C20H24O4/c1-12-14(8-7-13-6-4-11-23-13)19(2)9-5-10-20(3)17(19)16(15(12)21)24-18(20)22/h4,6,11,16-17H,5,7-10H2,1-3H3/t16-,17?,19-,20+/m1/s1
InChIKey
BQKYLJFOMSCVCS-FQVATPOOSA-N
Compound name
(1S,4S,8S)-9-[2-(furan-2-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.16745 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17473 174.4
[M+Na]+ 351.15667 183.1
[M-H]- 327.16017 183.5
[M+NH4]+ 346.20127 196.0
[M+K]+ 367.13061 180.7
[M+H-H2O]+ 311.16471 170.1
[M+HCOO]- 373.16565 189.8
[M+CH3COO]- 387.18130 186.5
[M+Na-2H]- 349.14212 176.2
[M]+ 328.16690 177.6
[M]- 328.16800 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.