CID 53398699

6""-o-acetyldaidzin

Structural Information

Molecular Formula
C23H22O10
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
InChI
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3
InChIKey
ZMOZJTDOTOZVRT-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

260
Patents

458.1213 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.12858 204.6
[M+Na]+ 481.11052 216.9
[M+NH4]+ 476.15512 207.7
[M+K]+ 497.08446 214.1
[M-H]- 457.11402 209.4
[M+Na-2H]- 479.09597 206.5
[M]+ 458.12075 207.4
[M]- 458.12185 207.4
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

patents stripe