CID 131751351

5-(6-hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin

Structural Information

Molecular Formula
C20H24O5
SMILES
CC(=C)C(CC/C(=C/COC1=CC(=CC2=C1C=CC(=O)O2)OC)/C)O
InChI
InChI=1S/C20H24O5/c1-13(2)17(21)7-5-14(3)9-10-24-18-11-15(23-4)12-19-16(18)6-8-20(22)25-19/h6,8-9,11-12,17,21H,1,5,7,10H2,2-4H3/b14-9+
InChIKey
KQPVSSJMHATTGK-NTEUORMPSA-N
Compound name
5-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

344.16238 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16966 181.8
[M+Na]+ 367.15160 187.9
[M-H]- 343.15510 185.2
[M+NH4]+ 362.19620 194.2
[M+K]+ 383.12554 185.6
[M+H-H2O]+ 327.15964 174.5
[M+HCOO]- 389.16058 198.6
[M+CH3COO]- 403.17623 213.0
[M+Na-2H]- 365.13705 182.2
[M]+ 344.16183 187.4
[M]- 344.16293 187.5
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

patents stripe