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 254.2
[M+Na]+ 793.05622 260.6
[M-H]- 769.05972 253.5
[M+NH4]+ 788.10082 257.2
[M+K]+ 809.03016 252.9
[M+H-H2O]+ 753.06426 249.7
[M+HCOO]- 815.06520 258.7
[M+CH3COO]- 829.08085 262.2
[M+Na-2H]- 791.04167 275.6
[M]+ 770.06645 267.8
[M]- 770.06755 267.8
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.