CID 12303943

Coreopsin

Structural Information

Molecular Formula
C21H22O10
SMILES
C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/b5-1+/t17-,18-,19+,20-,21-/m1/s1
InChIKey
QMVODIKHHIRSGI-RWGOFXMDSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

29
Patents

434.1213 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 200.1
[M+Na]+ 457.11052 208.9
[M+NH4]+ 452.15512 201.4
[M+K]+ 473.08446 207.9
[M-H]- 433.11402 200.8
[M+Na-2H]- 455.09597 199.9
[M]+ 434.12075 200.9
[M]- 434.12185 200.9
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