CID 23259405

Lespeol

Structural Information

Molecular Formula
C25H26O4
SMILES
CC(=CCCC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C)C
InChI
InChI=1S/C25H26O4/c1-17(2)5-4-15-25(3)16-14-21-23(29-25)13-11-20(24(21)28)22(27)12-8-18-6-9-19(26)10-7-18/h5-14,16,26,28H,4,15H2,1-3H3/b12-8+
InChIKey
PTLYOYNZZDSYSJ-XYOKQWHBSA-N
Compound name
(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

390.1831 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19038 197.1
[M+Na]+ 413.17232 203.2
[M-H]- 389.17582 202.2
[M+NH4]+ 408.21692 208.7
[M+K]+ 429.14626 198.1
[M+H-H2O]+ 373.18036 189.0
[M+HCOO]- 435.18130 211.3
[M+CH3COO]- 449.19695 219.1
[M+Na-2H]- 411.15777 197.3
[M]+ 390.18255 198.3
[M]- 390.18365 198.3
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