CID 1550607

Auraptene

Structural Information

Molecular Formula
C19H22O3
SMILES
CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C
InChI
InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+
InChIKey
RSDDHGSKLOSQFK-RVDMUPIBSA-N
Compound name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

194
References

527
Patents

298.1569 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 171.5
[M+Na]+ 321.14612 178.3
[M-H]- 297.14962 176.2
[M+NH4]+ 316.19072 186.7
[M+K]+ 337.12006 175.1
[M+H-H2O]+ 281.15416 164.3
[M+HCOO]- 343.15510 190.9
[M+CH3COO]- 357.17075 205.3
[M+Na-2H]- 319.13157 174.6
[M]+ 298.15635 175.9
[M]- 298.15745 175.9
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