CID 5315254

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C24H26O12
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)OC)O)O)O)O
InChI
InChI=1S/C24H26O12/c1-10(25)33-9-19-21(29)22(30)23(31)24(36-19)34-12-6-14(27)20-15(28)8-16(35-18(20)7-12)11-3-4-13(26)17(5-11)32-2/h3-7,16,19,21-24,26-27,29-31H,8-9H2,1-2H3/t16?,19-,21-,22+,23-,24-/m1/s1
InChIKey
GPCKIXOOCSOBEC-CSYUMHBTSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.14243 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.14971 214.0
[M+Na]+ 529.13165 217.9
[M-H]- 505.13515 219.5
[M+NH4]+ 524.17625 215.1
[M+K]+ 545.10559 220.0
[M+H-H2O]+ 489.13969 204.3
[M+HCOO]- 551.14063 220.0
[M+CH3COO]- 565.15628 238.8
[M+Na-2H]- 527.11710 211.0
[M]+ 506.14188 217.5
[M]- 506.14298 217.5
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.