CID 131753206

Tectorigenin 4'-sulfate

Structural Information

Molecular Formula
C16H12O9S
SMILES
COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)OS(=O)(=O)O)O
InChI
InChI=1S/C16H12O9S/c1-23-16-11(17)6-12-13(15(16)19)14(18)10(7-24-12)8-2-4-9(5-3-8)25-26(20,21)22/h2-7,17,19H,1H3,(H,20,21,22)
InChIKey
YCLRZPRGSLQMFZ-UHFFFAOYSA-N
Compound name
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
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 178.1
[M+Na]+ 403.00942 188.0
[M-H]- 379.01292 183.9
[M+NH4]+ 398.05402 188.0
[M+K]+ 418.98336 186.3
[M+H-H2O]+ 363.01746 170.9
[M+HCOO]- 425.01840 191.6
[M+CH3COO]- 439.03405 208.9
[M+Na-2H]- 400.99487 183.8
[M]+ 380.01965 186.7
[M]- 380.02075 186.7
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