CID 501671

Chembl358337

Structural Information

Molecular Formula
C18H28O3
SMILES
CCCCCCCC1(CC(C2=C(O1)C=C(C=C2)OC)O)C
InChI
InChI=1S/C18H28O3/c1-4-5-6-7-8-11-18(2)13-16(19)15-10-9-14(20-3)12-17(15)21-18/h9-10,12,16,19H,4-8,11,13H2,1-3H3
InChIKey
MIYVMTJIVXTHRF-UHFFFAOYSA-N
Compound name
2-heptyl-7-methoxy-2-methyl-3,4-dihydrochromen-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

292.20386 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 171.6
[M+Na]+ 315.19308 177.8
[M-H]- 291.19658 174.7
[M+NH4]+ 310.23768 188.7
[M+K]+ 331.16702 175.4
[M+H-H2O]+ 275.20112 165.2
[M+HCOO]- 337.20206 188.2
[M+CH3COO]- 351.21771 203.1
[M+Na-2H]- 313.17853 175.8
[M]+ 292.20331 175.2
[M]- 292.20441 175.2
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.