CID 24850296

Erigeroflavanone

Structural Information

Molecular Formula
C19H18O10
SMILES
COC(=O)C[C@@]1(C(=O)C2=C(C=C(C=C2O[C@@]1(C3=CC(=C(C=C3)O)O)OC)O)O)O
InChI
InChI=1S/C19H18O10/c1-27-15(24)8-18(26)17(25)16-13(23)6-10(20)7-14(16)29-19(18,28-2)9-3-4-11(21)12(22)5-9/h3-7,20-23,26H,8H2,1-2H3/t18-,19+/m0/s1
InChIKey
ZPKRBBYQFOQJRL-RBUKOAKNSA-N
Compound name
methyl 2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxochromen-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

406.09 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09728 187.0
[M+Na]+ 429.07922 195.5
[M-H]- 405.08272 189.9
[M+NH4]+ 424.12382 198.2
[M+K]+ 445.05316 195.4
[M+H-H2O]+ 389.08726 180.9
[M+HCOO]- 451.08820 198.7
[M+CH3COO]- 465.10385 214.6
[M+Na-2H]- 427.06467 190.7
[M]+ 406.08945 192.0
[M]- 406.09055 192.0
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.