CID 71591916

7-oma

Structural Information

Molecular Formula
C29H30O11
SMILES
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)OC(=O)/C=C\C4=CC=C(C=C4)O)OC
InChI
InChI=1S/C29H30O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,21,25-26,28-30,32,35-36H,11,13H2,1-3H3/b9-6-/t21-,25-,26+,28?,29-/m0/s1
InChIKey
WRLXHKDQSQMWSH-UISPHYINSA-N
Compound name
[(3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.17883 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.18611 230.7
[M+Na]+ 577.16805 235.2
[M-H]- 553.17155 237.5
[M+NH4]+ 572.21265 230.4
[M+K]+ 593.14199 235.7
[M+H-H2O]+ 537.17609 220.1
[M+HCOO]- 599.17703 238.4
[M+CH3COO]- 613.19268 250.6
[M+Na-2H]- 575.15350 225.6
[M]+ 554.17828 236.4
[M]- 554.17938 236.4
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

No patent data available for this compound.