CID 5318770

Tuberosin

Structural Information

Molecular Formula
C20H18O5
SMILES
CC1(C=CC2=CC3=C(C=C2O1)O[C@H]4[C@@]3(COC5=C4C=CC(=C5)O)O)C
InChI
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m1/s1
InChIKey
ZBTYHECJEINCMD-QUCCMNQESA-N
Compound name
(1R,13R)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
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 176.5
[M+Na]+ 361.10464 190.9
[M+NH4]+ 356.14924 188.5
[M+K]+ 377.07858 182.7
[M-H]- 337.10814 183.5
[M+Na-2H]- 359.09009 180.1
[M]+ 338.11487 181.2
[M]- 338.11597 181.2
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

patents stripe