CID 177825028

5-hydroxy-7-[(2s,3r,4s,5s,6r)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Structural Information

Molecular Formula
C28H34O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)OC)O)O)O)O
InChI
InChI=1S/C28H34O14/c1-11-21(33)22(34)23(35)27(38-11)42-26-24(36)25(37-2)19(10-29)41-28(26)39-14-7-15(31)20-16(32)9-17(40-18(20)8-14)12-3-5-13(30)6-4-12/h3-8,11,17,19,21-31,33-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
InChIKey
JGZGBQHYQFWJHN-YZOWQMJMSA-N
Compound name
5-hydroxy-7-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.1949 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.20218 238.6
[M+Na]+ 617.18412 241.3
[M-H]- 593.18762 233.0
[M+NH4]+ 612.22872 239.2
[M+K]+ 633.15806 237.5
[M+H-H2O]+ 577.19216 230.5
[M+HCOO]- 639.19310 241.2
[M+CH3COO]- 653.20875 256.7
[M+Na-2H]- 615.16957 261.4
[M]+ 594.19435 245.6
[M]- 594.19545 245.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.