CID 154699820

Ns00117550

Structural Information

Molecular Formula
C23H20O11
SMILES
CC1=CC2=C(C=C1)OC(=C(C2=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C23H20O11/c1-9-2-4-12-11(6-9)15(24)20(19(32-12)10-3-5-13-14(7-10)31-8-30-13)33-23-18(27)16(25)17(26)21(34-23)22(28)29/h2-7,16-18,21,23,25-27H,8H2,1H3,(H,28,29)/t16-,17-,18+,21-,23?/m0/s1
InChIKey
NKDPDGKGOPGXMS-GWQNJANKSA-N
Compound name
(2S,3S,4S,5R)-6-[2-(1,3-benzodioxol-5-yl)-6-methyl-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.10056 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.10784 205.4
[M+Na]+ 495.08978 217.1
[M+NH4]+ 490.13438 208.6
[M+K]+ 511.06372 217.8
[M-H]- 471.09328 212.6
[M+Na-2H]- 493.07523 204.2
[M]+ 472.10001 208.8
[M]- 472.10111 208.8
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.