CID 14187588

Neoisoliquritin

Structural Information

Molecular Formula
C21H22O9
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+
InChIKey
YNWXJFQOCHMPCK-FPYGCLRLSA-N
Compound name
(E)-1-(2,4-dihydroxyphenyl)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

46
References

1782
Patents

418.12637 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 195.3
[M+Na]+ 441.11559 199.4
[M-H]- 417.11909 197.9
[M+NH4]+ 436.16019 199.7
[M+K]+ 457.08953 196.7
[M+H-H2O]+ 401.12363 186.7
[M+HCOO]- 463.12457 205.0
[M+CH3COO]- 477.14022 215.7
[M+Na-2H]- 439.10104 192.1
[M]+ 418.12582 193.6
[M]- 418.12692 193.6
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