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]+ 407.097276 187.0
[M+Na]+ 429.079218 195.5
[M-H]- 405.082724 189.9
[M+NH4]+ 424.123823 198.2
[M+K]+ 445.053158 195.4
[M+H-H2O]+ 389.087260 180.9
[M+HCOO]- 451.088201 198.7
[M+CH3COO]- 465.103851 214.6
[M+Na-2H]- 427.064666 190.7
[M]+ 406.08945142 192.0
[M]- 406.09054858 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

literature stripe

Patent stripe

patents stripe