CID 13889018

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-8-methoxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C23H22O12
SMILES
COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC
InChI
InChI=1S/C23H22O12/c1-31-12-6-4-3-5-9(12)13-7-10(24)15-11(25)8-14(19(32-2)20(15)33-13)34-23-18(28)16(26)17(27)21(35-23)22(29)30/h3-8,16-18,21,23,25-28H,1-2H3,(H,29,30)/t16-,17-,18+,21-,23+/m0/s1
InChIKey
OQYSDFZSKXKZQF-USFRMQJTSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-8-methoxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
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 208.9
[M+Na]+ 513.10032 214.9
[M-H]- 489.10382 215.4
[M+NH4]+ 508.14492 210.6
[M+K]+ 529.07426 217.1
[M+H-H2O]+ 473.10836 198.8
[M+HCOO]- 535.10930 218.0
[M+CH3COO]- 549.12495 235.7
[M+Na-2H]- 511.08577 207.7
[M]+ 490.11055 214.8
[M]- 490.11165 214.8
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

patents stripe