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

literature stripe

Patent stripe

patents stripe