CID 102292996

Tectorigenin 7-sulfate

Structural Information

Molecular Formula
C16H12O9S
SMILES
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OS(=O)(=O)O
InChI
InChI=1S/C16H12O9S/c1-23-16-12(25-26(20,21)22)6-11-13(15(16)19)14(18)10(7-24-11)8-2-4-9(17)5-3-8/h2-7,17,19H,1H3,(H,20,21,22)
InChIKey
KUJUUJDSDSCNMZ-UHFFFAOYSA-N
Compound name
[5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

380.0202 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.02748 180.6
[M+Na]+ 403.00942 193.5
[M+NH4]+ 398.05402 184.9
[M+K]+ 418.98336 188.9
[M-H]- 379.01292 182.3
[M+Na-2H]- 400.99487 184.7
[M]+ 380.01965 183.2
[M]- 380.02075 183.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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