CID 12444709

Vellein

Structural Information

Molecular Formula
C20H24O8
SMILES
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC3C(C(C(C(O3)CO)O)O)O)C
InChI
InChI=1S/C20H24O8/c1-10(2)3-6-12-13(7-4-11-5-8-15(22)28-19(11)12)26-20-18(25)17(24)16(23)14(9-21)27-20/h3-5,7-8,14,16-18,20-21,23-25H,6,9H2,1-2H3
InChIKey
QPAYBYCPZSAASE-UHFFFAOYSA-N
Compound name
8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

392.14713 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15441 190.8
[M+Na]+ 415.13635 201.5
[M+NH4]+ 410.18095 194.4
[M+K]+ 431.11029 198.6
[M-H]- 391.13985 193.6
[M+Na-2H]- 413.12180 190.5
[M]+ 392.14658 192.7
[M]- 392.14768 192.7
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

patents stripe