CID 121232634

(-)-phaseolin

Structural Information

Molecular Formula
C20H20O4
SMILES
CC1(CCC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C
InChI
InChI=1S/C20H20O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-6,9,15,19,21H,7-8,10H2,1-2H3/t15-,19-/m0/s1
InChIKey
YAHJJEDSBUXVRQ-KXBFYZLASA-N
Compound name
(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaen-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

324.13617 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14345 172.7
[M+Na]+ 347.12539 181.9
[M-H]- 323.12889 180.4
[M+NH4]+ 342.16999 190.2
[M+K]+ 363.09933 179.9
[M+H-H2O]+ 307.13343 165.9
[M+HCOO]- 369.13437 183.5
[M+CH3COO]- 383.15002 183.9
[M+Na-2H]- 345.11084 178.6
[M]+ 324.13562 174.2
[M]- 324.13672 174.2
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

No patent data available for this compound.