CID 76958464

Rutin sodium sulfate

Structural Information

Molecular Formula
C27H30O22S2
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=C(C3=O)C(=CC(=C4)OS(=O)(=O)O)OS(=O)(=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O22S2/c1-8-17(30)20(33)22(35)26(44-8)43-7-15-18(31)21(34)23(36)27(46-15)47-25-19(32)16-13(45-24(25)9-2-3-11(28)12(29)4-9)5-10(48-50(37,38)39)6-14(16)49-51(40,41)42/h2-6,8,15,17-18,20-23,26-31,33-36H,7H2,1H3,(H,37,38,39)(H,40,41,42)/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
InChIKey
OGPIIVVSLJTSRJ-NVPNHPEKSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-4-oxo-5-sulfooxy-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]oxychromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

617
Patents

770.067 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.07428 247.2
[M+Na]+ 793.05622 250.4
[M+NH4]+ 788.10082 248.7
[M+K]+ 809.03016 255.2
[M-H]- 769.05972 242.5
[M+Na-2H]- 791.04167 273.0
[M]+ 770.06645 246.9
[M]- 770.06755 246.9
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.