CID 343129

Emodin triacetate

Structural Information

Molecular Formula
C21H16O8
SMILES
CC1=CC2=C(C(=C1)OC(=O)C)C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H16O8/c1-9-5-14-18(16(6-9)28-11(3)23)21(26)19-15(20(14)25)7-13(27-10(2)22)8-17(19)29-12(4)24/h5-8H,1-4H3
InChIKey
RVPRUQJQDGWKRY-UHFFFAOYSA-N
Compound name
(4,5-diacetyloxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

396.0845 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09178 182.6
[M+Na]+ 419.07372 191.8
[M-H]- 395.07722 188.6
[M+NH4]+ 414.11832 196.0
[M+K]+ 435.04766 190.9
[M+H-H2O]+ 379.08176 175.2
[M+HCOO]- 441.08270 200.2
[M+CH3COO]- 455.09835 225.9
[M+Na-2H]- 417.05917 182.8
[M]+ 396.08395 191.4
[M]- 396.08505 191.4
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