CID 12305761

Aloin

Structural Information

Molecular Formula
C21H22O9
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO
InChI
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
InChIKey
AFHJQYHRLPMKHU-OSYMLPPYSA-N
Compound name
(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

240
References

4439
Patents

418.12637 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 195.8
[M+Na]+ 441.11559 206.2
[M+NH4]+ 436.16019 199.5
[M+K]+ 457.08953 203.8
[M-H]- 417.11909 197.1
[M+Na-2H]- 439.10104 194.0
[M]+ 418.12582 197.2
[M]- 418.12692 197.2
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