CID 102219717

Chebi:149533

Structural Information

Molecular Formula
C22H20O12
SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H20O12/c1-5-11-6(2-8(24)12(5)22(32)33)15(26)7-3-9(25)14(18(29)13(7)17(11)28)21-20(31)19(30)16(27)10(4-23)34-21/h2-3,10,16,19-21,23-25,27,29-31H,4H2,1H3,(H,32,33)/t10-,16-,19+,20-,21+/m1/s1
InChIKey
JJQLPVPDBCOEKG-ZZYYVCGHSA-N
Compound name
3,6,8-trihydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.0955 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.102776 205.3
[M+Na]+ 499.084718 211.7
[M-H]- 475.088224 205.2
[M+NH4]+ 494.129323 208.7
[M+K]+ 515.058658 211.6
[M+H-H2O]+ 459.092760 198.1
[M+HCOO]- 521.093701 207.8
[M+CH3COO]- 535.109351 234.5
[M+Na-2H]- 497.070166 229.9
[M]+ 476.09495142 206.1
[M]- 476.09604858 206.1
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.