CID 5315127

Uralenol-3-methylether

Structural Information

Molecular Formula
C21H20O7
SMILES
CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O)O)C
InChI
InChI=1S/C21H20O7/c1-10(2)4-5-11-6-12(7-15(24)18(11)25)20-21(27-3)19(26)17-14(23)8-13(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3
InChIKey
VCKYLOIMXUHPDA-UHFFFAOYSA-N
Compound name
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

5
Patents

384.1209 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.128176 189.0
[M+Na]+ 407.110118 198.5
[M-H]- 383.113624 193.6
[M+NH4]+ 402.154723 198.4
[M+K]+ 423.084058 195.3
[M+H-H2O]+ 367.118160 181.2
[M+HCOO]- 429.119101 204.0
[M+CH3COO]- 443.134751 216.4
[M+Na-2H]- 405.095566 189.0
[M]+ 384.12035142 193.9
[M]- 384.12144858 193.9
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