CID 495728

Nsc666855

Structural Information

Molecular Formula
C21H26O6
SMILES
CC(C)C(=O)OCC(=C)C1C(C2=C(O1)C=CC(=C2)C(=O)C)OC(=O)C(C)C
InChI
InChI=1S/C21H26O6/c1-11(2)20(23)25-10-13(5)18-19(27-21(24)12(3)4)16-9-15(14(6)22)7-8-17(16)26-18/h7-9,11-12,18-19H,5,10H2,1-4,6H3
InChIKey
BWXQEPRVCJIAKP-UHFFFAOYSA-N
Compound name
2-[5-acetyl-3-(2-methylpropanoyloxy)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.17294 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18022 189.1
[M+Na]+ 397.16216 193.4
[M-H]- 373.16566 193.6
[M+NH4]+ 392.20676 202.4
[M+K]+ 413.13610 193.6
[M+H-H2O]+ 357.17020 183.4
[M+HCOO]- 419.17114 203.8
[M+CH3COO]- 433.18679 222.0
[M+Na-2H]- 395.14761 183.3
[M]+ 374.17239 195.1
[M]- 374.17349 195.1
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.