CID 53462673

7-hydroxyaloin

Structural Information

Molecular Formula
C21H22O10
SMILES
C1=CC(=C(C2=C1C(C3=C(C2=O)C(=CC(=C3)CO)O)C4C(C(C(C(O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H22O10/c22-5-7-3-9-13(21-20(30)19(29)17(27)12(6-23)31-21)8-1-2-10(24)16(26)15(8)18(28)14(9)11(25)4-7/h1-4,12-13,17,19-27,29-30H,5-6H2
InChIKey
HKKOALUTOMGGMT-UHFFFAOYSA-N
Compound name
1,2,8-trihydroxy-6-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1213 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.128576 198.6
[M+Na]+ 457.110518 204.8
[M-H]- 433.114024 198.1
[M+NH4]+ 452.155123 203.9
[M+K]+ 473.084458 202.5
[M+H-H2O]+ 417.118560 191.4
[M+HCOO]- 479.119501 202.1
[M+CH3COO]- 493.135151 222.4
[M+Na-2H]- 455.095966 196.5
[M]+ 434.12075142 197.2
[M]- 434.12184858 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