CID 101609672

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

Structural Information

Molecular Formula
C24H22O12
SMILES
CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)C(=O)OC)O)O
InChI
InChI=1S/C24H22O12/c1-10(25)33-22-20(30)19(29)21(23(31)32-2)36-24(22)34-13-7-14(27)18-15(28)9-16(35-17(18)8-13)11-3-5-12(26)6-4-11/h3-9,19-22,24,26-27,29-30H,1-2H3/t19-,20-,21-,22+,24+/m0/s1
InChIKey
UIAVWDXUPQFAJB-VZGLXOSZSA-N
Compound name
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.1111 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.11838 210.8
[M+Na]+ 525.10032 216.2
[M-H]- 501.10382 218.3
[M+NH4]+ 520.14492 212.5
[M+K]+ 541.07426 218.8
[M+H-H2O]+ 485.10836 200.7
[M+HCOO]- 547.10930 220.4
[M+CH3COO]- 561.12495 238.0
[M+Na-2H]- 523.08577 209.3
[M]+ 502.11055 216.8
[M]- 502.11165 216.8
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.