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
4
Annotation Hits

0
References

229
Patents

458.1213 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.128576 203.9
[M+Na]+ 481.110518 209.8
[M-H]- 457.114024 211.2
[M+NH4]+ 476.155123 207.6
[M+K]+ 497.084458 210.2
[M+H-H2O]+ 441.118560 194.0
[M+HCOO]- 503.119501 214.5
[M+CH3COO]- 517.135151 228.3
[M+Na-2H]- 479.095966 203.8
[M]+ 458.12075142 207.6
[M]- 458.12184858 207.6
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

patents stripe