CID 102079411

[(2r,3s,4r,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] hydrogen sulfate

Structural Information

Molecular Formula
C28H32O19S
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)OS(=O)(=O)O)O)O)O
InChI
InChI=1S/C28H32O19S/c1-9-18(32)20(34)22(36)27(43-9)42-8-16-25(47-48(38,39)40)21(35)23(37)28(45-16)46-26-19(33)17-13(31)6-11(29)7-15(17)44-24(26)10-3-4-12(30)14(5-10)41-2/h3-7,9,16,18,20-23,25,27-32,34-37H,8H2,1-2H3,(H,38,39,40)/t9-,16+,18-,20+,21+,22+,23+,25+,27+,28-/m0/s1
InChIKey
KTPSFBUPROOXCG-FXNPMAQJSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.12585 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.13313 250.0
[M+Na]+ 727.11507 255.2
[M-H]- 703.11857 247.5
[M+NH4]+ 722.15967 252.2
[M+K]+ 743.08901 248.6
[M+H-H2O]+ 687.12311 244.2
[M+HCOO]- 749.12405 253.8
[M+CH3COO]- 763.13970 257.5
[M+Na-2H]- 725.10052 272.2
[M]+ 704.12530 261.7
[M]- 704.12640 261.7
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.