CID 15219280

Methyl (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylate

Structural Information

Molecular Formula
C23H22O12
SMILES
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)O)O)O
InChI
InChI=1S/C23H22O12/c1-31-20-14(34-23-19(29)17(27)18(28)21(35-23)22(30)32-2)8-13-15(16(20)26)11(25)7-12(33-13)9-3-5-10(24)6-4-9/h3-8,17-19,21,23-24,26-29H,1-2H3/t17-,18-,19+,21-,23+/m0/s1
InChIKey
FAWDUWSALXIKNE-VLXBDIDVSA-N
Compound name
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1111 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11838 209.2
[M+Na]+ 513.10032 215.3
[M-H]- 489.10382 215.8
[M+NH4]+ 508.14492 211.1
[M+K]+ 529.07426 217.5
[M+H-H2O]+ 473.10836 199.2
[M+HCOO]- 535.10930 218.3
[M+CH3COO]- 549.12495 235.1
[M+Na-2H]- 511.08577 208.1
[M]+ 490.11055 215.0
[M]- 490.11165 215.0
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.