CID 154699536

Ns00117298

Structural Information

Molecular Formula
C23H22O10
SMILES
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC(=C3O2)CC(=O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C
InChI
InChI=1S/C23H22O10/c1-9-6-7-13-15(25)12-5-3-4-11(20(12)32-19(13)10(9)2)8-14(24)31-23-18(28)16(26)17(27)21(33-23)22(29)30/h3-7,16-18,21,23,26-28H,8H2,1-2H3,(H,29,30)/t16-,17-,18+,21-,23?/m0/s1
InChIKey
CUPVOBUYMCVRQB-GWQNJANKSA-N
Compound name
(2S,3S,4S,5R)-6-[2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1213 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.12858 203.3
[M+Na]+ 481.11052 215.6
[M+NH4]+ 476.15512 206.2
[M+K]+ 497.08446 213.4
[M-H]- 457.11402 206.3
[M+Na-2H]- 479.09597 202.9
[M]+ 458.12075 205.6
[M]- 458.12185 205.6
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.