CID 5481023

Aromadendrin-7-o-.beta-d-glucopyranoside

Structural Information

Molecular Formula
C21H22O10
SMILES
C1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC(=C3C(=C2)O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O)CO)O)O
InChI
InChI=1S/C21H22O10/c22-8-15-18(26)13(25)7-16(30-15)29-11-5-12(24)17-14(6-11)31-21(20(28)19(17)27)9-1-3-10(23)4-2-9/h1-6,13,15-16,18,20-26,28H,7-8H2/t13-,15-,16+,18+,20+,21-/m1/s1
InChIKey
DDVHAVSCWPIKJW-HOQZBSOLSA-N
Compound name
(2R,3R)-7-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1213 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 198.8
[M+Na]+ 457.11052 203.6
[M-H]- 433.11402 203.2
[M+NH4]+ 452.15512 202.3
[M+K]+ 473.08446 203.2
[M+H-H2O]+ 417.11856 189.9
[M+HCOO]- 479.11950 205.0
[M+CH3COO]- 493.13515 221.6
[M+Na-2H]- 455.09597 197.6
[M]+ 434.12075 197.8
[M]- 434.12185 197.8
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.