CID 154699998

Ns00117714

Structural Information

Molecular Formula
C21H18O11
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H18O11/c1-6-2-8-12(10(22)3-6)15(25)13-9(14(8)24)4-7(5-11(13)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-5,16-19,21-23,26-28H,1H3,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
InChIKey
UOVNRYPZHIVMBG-ZFORQUDYSA-N
Compound name
(2S,3S,4S,5R,6S)-6-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

446.0849 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.09218 196.2
[M+Na]+ 469.07412 203.0
[M-H]- 445.07762 198.3
[M+NH4]+ 464.11872 201.8
[M+K]+ 485.04806 202.6
[M+H-H2O]+ 429.08216 188.6
[M+HCOO]- 491.08310 202.2
[M+CH3COO]- 505.09875 228.4
[M+Na-2H]- 467.05957 194.4
[M]+ 446.08435 197.6
[M]- 446.08545 197.6
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

No patent data available for this compound.