CID 480768

Chembl4078418

Structural Information

Molecular Formula
C25H28O4
SMILES
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)C
InChI
InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3
InChIKey
CUFAXDWQDQQKFF-UHFFFAOYSA-N
Compound name
7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

121
Patents

392.19876 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.20604 197.7
[M+Na]+ 415.18798 203.5
[M-H]- 391.19148 202.8
[M+NH4]+ 410.23258 207.7
[M+K]+ 431.16192 198.4
[M+H-H2O]+ 375.19602 189.6
[M+HCOO]- 437.19696 210.4
[M+CH3COO]- 451.21261 222.7
[M+Na-2H]- 413.17343 194.5
[M]+ 392.19821 198.0
[M]- 392.19931 198.0
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