CID 131751081

6alpha-hydroxyphaseollin

Structural Information

Molecular Formula
C20H18O5
SMILES
CC1(C=CC2=CC3=C(C=C2O1)C4(COC5=C(C4O3)C=CC(=C5)O)O)C
InChI
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-17-14(9-15(11)25-19)20(22)10-23-16-8-12(21)3-4-13(16)18(20)24-17/h3-9,18,21-22H,10H2,1-2H3
InChIKey
KVUZVBGGLCNPQI-UHFFFAOYSA-N
Compound name
6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

338.11542 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 175.0
[M+Na]+ 361.10464 185.8
[M-H]- 337.10814 182.2
[M+NH4]+ 356.14924 193.3
[M+K]+ 377.07858 183.9
[M+H-H2O]+ 321.11268 168.2
[M+HCOO]- 383.11362 185.9
[M+CH3COO]- 397.12927 186.4
[M+Na-2H]- 359.09009 182.9
[M]+ 338.11487 178.4
[M]- 338.11597 178.4
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

patents stripe