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]+ 477.10278 205.3
[M+Na]+ 499.08472 211.7
[M-H]- 475.08822 205.2
[M+NH4]+ 494.12932 208.7
[M+K]+ 515.05866 211.6
[M+H-H2O]+ 459.09276 198.1
[M+HCOO]- 521.09370 207.8
[M+CH3COO]- 535.10935 234.5
[M+Na-2H]- 497.07017 229.9
[M]+ 476.09495 206.1
[M]- 476.09605 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.