CID 15736235

Pratensin a

Structural Information

Molecular Formula
C23H22O9
SMILES
C/C=C(\C)/C(=O)OC1=C2C(=C(C(=C1O)OC)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)OC
InChI
InChI=1S/C23H22O9/c1-6-11(2)23(27)32-22-17(26)20(29-4)15(24)14-16(25)21(30-5)18(31-19(14)22)12-7-9-13(28-3)10-8-12/h6-10,24,26H,1-5H3/b11-6+
InChIKey
MJKSKSYTKXRLCZ-IZZDOVSWSA-N
Compound name
[5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

442.12637 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.13365 200.0
[M+Na]+ 465.11559 208.8
[M-H]- 441.11909 206.9
[M+NH4]+ 460.16019 207.9
[M+K]+ 481.08953 208.5
[M+H-H2O]+ 425.12363 191.0
[M+HCOO]- 487.12457 216.8
[M+CH3COO]- 501.14022 230.7
[M+Na-2H]- 463.10104 199.3
[M]+ 442.12582 210.5
[M]- 442.12692 210.5
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