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]+ 325.143446 172.7
[M+Na]+ 347.125388 181.9
[M-H]- 323.128894 180.4
[M+NH4]+ 342.169993 190.2
[M+K]+ 363.099328 179.9
[M+H-H2O]+ 307.133430 165.9
[M+HCOO]- 369.134371 183.5
[M+CH3COO]- 383.150021 183.9
[M+Na-2H]- 345.110836 178.6
[M]+ 324.13562142 174.2
[M]- 324.13671858 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.