CID 25164916

Isorhamnetin 7-o-sulfate

Structural Information

Molecular Formula
C16H12O10S
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)O)O
InChI
InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)17)16-15(20)14(19)13-10(18)5-8(6-12(13)25-16)26-27(21,22)23/h2-6,17-18,20H,1H3,(H,21,22,23)
InChIKey
MLSUXQHOSAZWQV-UHFFFAOYSA-N
Compound name
[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

396.0151 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.02238 180.7
[M+Na]+ 419.00432 190.2
[M-H]- 395.00782 185.2
[M+NH4]+ 414.04892 189.2
[M+K]+ 434.97826 188.8
[M+H-H2O]+ 379.01236 173.4
[M+HCOO]- 441.01330 192.6
[M+CH3COO]- 455.02895 211.0
[M+Na-2H]- 416.98977 185.8
[M]+ 396.01455 189.3
[M]- 396.01565 189.3
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

patents stripe