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 191.1
[M+Na]+ 415.13635 197.3
[M-H]- 391.13985 195.0
[M+NH4]+ 410.18095 198.4
[M+K]+ 431.11029 196.0
[M+H-H2O]+ 375.14439 183.4
[M+HCOO]- 437.14533 201.5
[M+CH3COO]- 451.16098 216.2
[M+Na-2H]- 413.12180 190.6
[M]+ 392.14658 193.3
[M]- 392.14768 193.3
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