CID 42607996

Kanzonol s

Structural Information

Molecular Formula
C22H22O8
SMILES
C/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)O)/COC(=O)C
InChI
InChI=1S/C22H22O8/c1-11(10-29-12(2)23)3-5-14-16(25)8-18(27)21-19(28)9-20(30-22(14)21)13-4-6-15(24)17(26)7-13/h3-4,6-8,20,24-27H,5,9-10H2,1-2H3/b11-3+/t20-/m0/s1
InChIKey
NMDAXWXNNIQNFH-ISAWABDASA-N
Compound name
[(E)-4-[(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.13147 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13875 195.2
[M+Na]+ 437.12069 201.2
[M-H]- 413.12419 198.4
[M+NH4]+ 432.16529 202.7
[M+K]+ 453.09463 198.8
[M+H-H2O]+ 397.12873 187.4
[M+HCOO]- 459.12967 206.5
[M+CH3COO]- 473.14532 220.8
[M+Na-2H]- 435.10614 192.9
[M]+ 414.13092 197.3
[M]- 414.13202 197.3
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.