CID 21676293

[(2s,3r,4s,5s)-2-[[(2r,3r,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate

Structural Information

Molecular Formula
C28H30O16
SMILES
CC(=O)O[C@@H]1[C@H]([C@H](CO[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C28H30O16/c1-10(29)41-26-19(34)15(33)8-39-28(26)40-9-17-20(35)22(37)23(38)27(43-17)44-25-21(36)18-14(32)6-13(31)7-16(18)42-24(25)11-2-4-12(30)5-3-11/h2-7,15,17,19-20,22-23,26-28,30-35,37-38H,8-9H2,1H3/t15-,17+,19-,20-,22-,23+,26+,27-,28-/m0/s1
InChIKey
DQRYUGWCHIIJRX-QHGCNJJSSA-N
Compound name
[(2S,3R,4S,5S)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.1534 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.16068 240.5
[M+Na]+ 645.14262 243.6
[M-H]- 621.14612 236.9
[M+NH4]+ 640.18722 241.8
[M+K]+ 661.11656 239.1
[M+H-H2O]+ 605.15066 232.4
[M+HCOO]- 667.15160 243.7
[M+CH3COO]- 681.16725 247.6
[M+Na-2H]- 643.12807 263.3
[M]+ 622.15285 250.9
[M]- 622.15395 250.9
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.