CID 13889016

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-[(2s)-5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]-3-methoxyphenoxy]oxane-2-carboxylic acid

Structural Information

Molecular Formula
C24H26O13
SMILES
COC1=C(C(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[C@@H]3CC(=O)C4=C(O3)C(=C(C=C4O)OC)OC
InChI
InChI=1S/C24H26O13/c1-32-11-5-4-6-12(36-24-19(29)17(27)18(28)22(37-24)23(30)31)16(11)13-7-9(25)15-10(26)8-14(33-2)20(34-3)21(15)35-13/h4-6,8,13,17-19,22,24,26-29H,7H2,1-3H3,(H,30,31)/t13-,17-,18-,19+,22-,24+/m0/s1
InChIKey
YFJFVYFDSGLIGK-ZGDVWDTRSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]-3-methoxyphenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1373 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.14458 215.8
[M+Na]+ 545.12652 219.8
[M-H]- 521.13002 221.5
[M+NH4]+ 540.17112 216.1
[M+K]+ 561.10046 223.3
[M+H-H2O]+ 505.13456 205.9
[M+HCOO]- 567.13550 221.8
[M+CH3COO]- 581.15115 243.6
[M+Na-2H]- 543.11197 212.5
[M]+ 522.13675 221.3
[M]- 522.13785 221.3
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.