CID 3220

Emodin

Structural Information

Molecular Formula
C15H10O5
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
InChI
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
InChIKey
RHMXXJGYXNZAPX-UHFFFAOYSA-N
Compound name
1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2068
References

13295
Patents

270.05283 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06011 154.8
[M+Na]+ 293.04205 166.4
[M-H]- 269.04555 157.9
[M+NH4]+ 288.08665 172.2
[M+K]+ 309.01599 161.7
[M+H-H2O]+ 253.05009 149.3
[M+HCOO]- 315.05103 172.1
[M+CH3COO]- 329.06668 195.8
[M+Na-2H]- 291.02750 159.4
[M]+ 270.05228 156.2
[M]- 270.05338 156.2
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