CID 10207

Aloe-emodin

Structural Information

Molecular Formula
C15H10O5
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
InChI
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
InChIKey
YDQWDHRMZQUTBA-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

443
References

3724
Patents

270.05283 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06011 156.6
[M+Na]+ 293.04205 170.7
[M+NH4]+ 288.08665 164.0
[M+K]+ 309.01599 164.9
[M-H]- 269.04555 157.9
[M+Na-2H]- 291.02750 160.4
[M]+ 270.05228 158.9
[M]- 270.05338 158.9
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