CID 156155

6''-o-acetyldaidzin

Structural Information

Molecular Formula
C23H22O10
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](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/t18-,20-,21+,22-,23-/m1/s1
InChIKey
ZMOZJTDOTOZVRT-DODNOZFWSA-N
Compound name
[(2R,3S,4S,5R,6S)-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]+ 459.12858 203.9
[M+Na]+ 481.11052 209.8
[M-H]- 457.11402 211.2
[M+NH4]+ 476.15512 207.6
[M+K]+ 497.08446 210.2
[M+H-H2O]+ 441.11856 194.0
[M+HCOO]- 503.11950 214.5
[M+CH3COO]- 517.13515 228.3
[M+Na-2H]- 479.09597 203.8
[M]+ 458.12075 207.6
[M]- 458.12185 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

No patent data available for this compound.