CID 442744

Frangulin b

Structural Information

Molecular Formula
C20H18O9
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O
InChI
InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1
InChIKey
AEQMIFRODRFTJF-SLFFLAALSA-N
Compound name
3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

60
Patents

402.0951 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10238 187.2
[M+Na]+ 425.08432 196.3
[M-H]- 401.08782 191.2
[M+NH4]+ 420.12892 199.7
[M+K]+ 441.05826 193.8
[M+H-H2O]+ 385.09236 182.0
[M+HCOO]- 447.09330 198.2
[M+CH3COO]- 461.10895 216.3
[M+Na-2H]- 423.06977 188.2
[M]+ 402.09455 190.2
[M]- 402.09565 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.