CID 12309470

(2s,3r)-astilbin; nsc 245342

Structural Information

Molecular Formula
C21H22O10
SMILES
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
InChI
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3
InChIKey
VQUPQWGKORWZII-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

298
Patents

434.1213 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.128576 200.0
[M+Na]+ 457.110518 205.7
[M-H]- 433.114024 204.8
[M+NH4]+ 452.155123 203.8
[M+K]+ 473.084458 205.4
[M+H-H2O]+ 417.118560 191.3
[M+HCOO]- 479.119501 206.1
[M+CH3COO]- 493.135151 223.2
[M+Na-2H]- 455.095966 198.1
[M]+ 434.12075142 199.4
[M]- 434.12184858 199.4
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

patents stripe