CID 15907834

Isochandalone

Structural Information

Molecular Formula

C₂₅H₂₄O₅

SMILES

CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)O)C

InChI

InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-21-22(23(17)27)24(28)18(13-29-21)15-6-8-20-16(11-15)9-10-25(3,4)30-20/h5-6,8-13,26-27H,7H2,1-4H3

InChIKey

CUDNUXBRPAPDBJ-UHFFFAOYSA-N

Compound name

3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 404.16238 Da
Monoisotopic Mass: 5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	405.169656	199.3
[M+Na]+	427.151598	209.2
[M-H]-	403.155104	207.3
[M+NH4]+	422.196203	210.7
[M+K]+	443.125538	205.9
[M+H-H2O]+	387.159640	190.4
[M+HCOO]-	449.160581	212.8
[M+CH3COO]-	463.176231	224.5
[M+Na-2H]-	425.137046	202.0
[M]+	404.16183142	203.9
[M]-	404.16292858	203.9

Literature stripe

literature stripe

Patent stripe

patents stripe