CID 23643133

Boesenbergin b

Structural Information

Molecular Formula
C26H28O4
SMILES
CC(=CCCC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=CC=C3)O)C)C
InChI
InChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-22(30-26)17-23(29-4)24(25(20)28)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3/b13-12+
InChIKey
HIFBEHOCUHYLOD-OUKQBFOZSA-N
Compound name
(E)-1-[5-hydroxy-7-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

404.19876 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.20604 201.2
[M+Na]+ 427.18798 207.2
[M-H]- 403.19148 207.4
[M+NH4]+ 422.23258 212.9
[M+K]+ 443.16192 202.8
[M+H-H2O]+ 387.19602 192.6
[M+HCOO]- 449.19696 216.5
[M+CH3COO]- 463.21261 224.2
[M+Na-2H]- 425.17343 201.3
[M]+ 404.19821 204.5
[M]- 404.19931 204.5
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