CID 102209469

[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C23H22O14
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O)O
InChI
InChI=1S/C23H22O14/c1-7(24)34-6-13-16(28)19(31)21(33)23(37-13)36-12-5-11-14(17(29)15(12)27)18(30)20(32)22(35-11)8-2-3-9(25)10(26)4-8/h2-5,13,16,19,21,23,25-29,31-33H,6H2,1H3/t13-,16-,19+,21-,23-/m1/s1
InChIKey
GKPUGKBFSRZAIC-SDBRSXMQSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.10095 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.10823 219.6
[M+Na]+ 545.09017 224.0
[M-H]- 521.09367 216.2
[M+NH4]+ 540.13477 221.2
[M+K]+ 561.06411 218.2
[M+H-H2O]+ 505.09821 209.9
[M+HCOO]- 567.09915 223.5
[M+CH3COO]- 581.11480 239.7
[M+Na-2H]- 543.07562 241.3
[M]+ 522.10040 230.2
[M]- 522.10150 230.2
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.