CID 2098

Casanthranol

Structural Information

Molecular Formula
C21H22O10
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2OC4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
InChI
InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)20(10)31-21-19(29)18(28)16(26)13(7-23)30-21/h1-5,13,16,18-26,28-29H,6-7H2
InChIKey
CPUHNROBVJNNPW-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1927
References

2995
Patents

434.1213 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 196.9
[M+Na]+ 457.11052 202.7
[M-H]- 433.11402 197.3
[M+NH4]+ 452.15512 202.6
[M+K]+ 473.08446 200.9
[M+H-H2O]+ 417.11856 189.2
[M+HCOO]- 479.11950 202.0
[M+CH3COO]- 493.13515 222.2
[M+Na-2H]- 455.09597 196.0
[M]+ 434.12075 196.7
[M]- 434.12185 196.7
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