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

0
Patents

344.16238 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.169656 181.8
[M+Na]+ 367.151598 187.9
[M-H]- 343.155104 185.2
[M+NH4]+ 362.196203 194.2
[M+K]+ 383.125538 185.6
[M+H-H2O]+ 327.159640 174.5
[M+HCOO]- 389.160581 198.6
[M+CH3COO]- 403.176231 213.0
[M+Na-2H]- 365.137046 182.2
[M]+ 344.16183142 187.5
[M]- 344.16292858 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