CID 9804654

Apocynin a

Structural Information

Molecular Formula
C24H20O10
SMILES
C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C(=C5)O)O)O)O
InChI
InChI=1S/C24H20O10/c25-13-2-1-9(3-15(13)27)11-7-20(31)33-19-8-14(26)12-6-18(30)23(34-24(12)21(11)19)10-4-16(28)22(32)17(29)5-10/h1-5,8,11,18,23,25-30,32H,6-7H2/t11-,18+,23+/m0/s1
InChIKey
WHASVNKXAVKAJA-GXOFAXAKSA-N
Compound name
(2R,3R,10S)-10-(3,4-dihydroxyphenyl)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

468.10565 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.11293 208.9
[M+Na]+ 491.09487 215.5
[M-H]- 467.09837 213.8
[M+NH4]+ 486.13947 211.5
[M+K]+ 507.06881 214.5
[M+H-H2O]+ 451.10291 199.4
[M+HCOO]- 513.10385 213.2
[M+CH3COO]- 527.11950 214.8
[M+Na-2H]- 489.08032 208.1
[M]+ 468.10510 208.3
[M]- 468.10620 208.3
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.