CID 10425624

Aloe emodin w-acetate

Structural Information

Molecular Formula
C17H12O6
SMILES
CC(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
InChI
InChI=1S/C17H12O6/c1-8(18)23-7-9-5-11-15(13(20)6-9)17(22)14-10(16(11)21)3-2-4-12(14)19/h2-6,19-20H,7H2,1H3
InChIKey
FUECAILUKAJTBR-UHFFFAOYSA-N
Compound name
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

312.0634 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07068 164.9
[M+Na]+ 335.05262 174.8
[M-H]- 311.05612 168.6
[M+NH4]+ 330.09722 180.7
[M+K]+ 351.02656 171.2
[M+H-H2O]+ 295.06066 158.5
[M+HCOO]- 357.06160 182.3
[M+CH3COO]- 371.07725 204.5
[M+Na-2H]- 333.03807 168.6
[M]+ 312.06285 168.3
[M]- 312.06395 168.3
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