CID 442750

2-isoprenylemodin

Structural Information

Molecular Formula
C20H18O5
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)CC=C(C)C)O
InChI
InChI=1S/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3
InChIKey
WQTDARJAYXTHNU-UHFFFAOYSA-N
Compound name
1,3,8-trihydroxy-6-methyl-2-(3-methylbut-2-enyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

338.11542 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 176.2
[M+Na]+ 361.10464 186.3
[M-H]- 337.10814 178.7
[M+NH4]+ 356.14924 190.9
[M+K]+ 377.07858 180.8
[M+H-H2O]+ 321.11268 170.2
[M+HCOO]- 383.11362 190.7
[M+CH3COO]- 397.12927 211.7
[M+Na-2H]- 359.09009 176.3
[M]+ 338.11487 178.2
[M]- 338.11597 178.2
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