CID 13964059

Mls000697620

Structural Information

Molecular Formula
C28H30O11
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O)O)OC(=O)C
InChI
InChI=1S/C28H30O11/c1-12(2)5-10-17-18(31)11-19(32)20-21(33)27(25(38-26(17)20)15-6-8-16(30)9-7-15)39-28-23(35)22(34)24(13(3)36-28)37-14(4)29/h5-9,11,13,22-24,28,30-32,34-35H,10H2,1-4H3/t13-,22-,23+,24-,28-/m0/s1
InChIKey
ZVEFBUCBFFPLIG-MJTLGMIWSA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

542.17883 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.18611 228.7
[M+Na]+ 565.16805 233.7
[M-H]- 541.17155 234.8
[M+NH4]+ 560.21265 228.7
[M+K]+ 581.14199 234.6
[M+H-H2O]+ 525.17609 218.7
[M+HCOO]- 587.17703 235.1
[M+CH3COO]- 601.19268 248.3
[M+Na-2H]- 563.15350 223.0
[M]+ 542.17828 233.7
[M]- 542.17938 233.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.