CID 102275255

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

Structural Information

Molecular Formula
C27H30O18S
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(C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)OS(=O)(=O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O18S/c1-9-20(31)22(33)24(35)26(41-9)40-8-18-21(32)23(34)25(36)27(44-18)43-16-4-10(2-3-12(16)28)15-7-14(30)19-13(29)5-11(6-17(19)42-15)45-46(37,38)39/h2-7,9,18,20-29,31-36H,8H2,1H3,(H,37,38,39)/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
InChIKey
XEPFWJSKSWCFRK-FOBVWLSUSA-N
Compound name
[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.1153 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.12258 245.2
[M+Na]+ 697.10452 250.3
[M-H]- 673.10802 242.4
[M+NH4]+ 692.14912 247.3
[M+K]+ 713.07846 244.3
[M+H-H2O]+ 657.11256 238.8
[M+HCOO]- 719.11350 249.0
[M+CH3COO]- 733.12915 252.8
[M+Na-2H]- 695.08997 267.0
[M]+ 674.11475 257.1
[M]- 674.11585 257.1
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.