CID 368920

Nsc640325

Structural Information

Molecular Formula
C22H28O5
SMILES
CC1CCC23COC(=O)C2=CCCC3C1(C)CC(C4=COC=C4)OC(=O)C
InChI
InChI=1S/C22H28O5/c1-14-7-9-22-13-26-20(24)17(22)5-4-6-19(22)21(14,3)11-18(27-15(2)23)16-8-10-25-12-16/h5,8,10,12,14,18-19H,4,6-7,9,11,13H2,1-3H3
InChIKey
DZAYTXGDCMMRGZ-UHFFFAOYSA-N
Compound name
[2-(7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl)-1-(furan-3-yl)ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

372.19366 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.200936 188.7
[M+Na]+ 395.182878 193.5
[M-H]- 371.186384 198.0
[M+NH4]+ 390.227483 206.8
[M+K]+ 411.156818 192.7
[M+H-H2O]+ 355.190920 183.7
[M+HCOO]- 417.191861 201.7
[M+CH3COO]- 431.207511 216.0
[M+Na-2H]- 393.168326 187.5
[M]+ 372.19311142 189.9
[M]- 372.19420858 189.9
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

patents stripe