CID 164991

(2'r)-atrovenetin

Structural Information

Molecular Formula
C19H18O6
SMILES
C[C@@H]1C(C2=C(C3=C4C(=C2O1)C(=CC(=O)C4=C(C(=C3O)O)O)C)O)(C)C
InChI
InChI=1S/C19H18O6/c1-6-5-8(20)10-11-9(6)18-13(19(3,4)7(2)25-18)14(21)12(11)16(23)17(24)15(10)22/h5,7,21-24H,1-4H3/t7-/m1/s1
InChIKey
BTQBPLOITIIODY-SSDOTTSWSA-N
Compound name
(9R)-4,5,6,7-tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

6
Patents

342.11035 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.11763 176.5
[M+Na]+ 365.09957 189.5
[M+NH4]+ 360.14417 184.7
[M+K]+ 381.07351 185.0
[M-H]- 341.10307 178.0
[M+Na-2H]- 363.08502 176.5
[M]+ 342.10980 178.9
[M]- 342.11090 178.9
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