CID 42607878

Tephroleocarpin a

Structural Information

Molecular Formula
C21H22O5
SMILES
CC(C)(/C=C/C1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)OC)O
InChI
InChI=1S/C21H22O5/c1-21(2,24)10-9-14-18(25-3)12-16(23)19-15(22)11-17(26-20(14)19)13-7-5-4-6-8-13/h4-10,12,17,23-24H,11H2,1-3H3/b10-9+
InChIKey
DTIQAJRSEBJNKG-MDZDMXLPSA-N
Compound name
5-hydroxy-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.14673 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 183.8
[M+Na]+ 377.13595 190.9
[M-H]- 353.13945 189.5
[M+NH4]+ 372.18055 195.3
[M+K]+ 393.10989 187.5
[M+H-H2O]+ 337.14399 176.3
[M+HCOO]- 399.14493 198.3
[M+CH3COO]- 413.16058 211.7
[M+Na-2H]- 375.12140 187.0
[M]+ 354.14618 185.4
[M]- 354.14728 185.4
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.