CID 5316591

[(2s,3r,4s,5r,6s)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C28H24O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
InChI
InChI=1S/C28H24O16/c1-8-24(43-27(40)10-4-15(33)20(36)16(34)5-10)22(38)23(39)28(41-8)44-26-21(37)18-12(30)6-11(29)7-17(18)42-25(26)9-2-13(31)19(35)14(32)3-9/h2-8,22-24,28-36,38-39H,1H3/t8-,22-,23+,24-,28-/m0/s1
InChIKey
SOXQRBCUPOQXQV-RNYWIUGYSA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.10645 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.11373 234.8
[M+Na]+ 639.09567 240.9
[M-H]- 615.09917 233.3
[M+NH4]+ 634.14027 237.6
[M+K]+ 655.06961 234.0
[M+H-H2O]+ 599.10371 225.4
[M+HCOO]- 661.10465 239.5
[M+CH3COO]- 675.12030 243.5
[M+Na-2H]- 637.08112 257.7
[M]+ 616.10590 250.0
[M]- 616.10700 250.0
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.