CID 442414

Kazinol a

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CCC3=C(O2)C=C(C=C3)O)C

InChI

InChI=1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3/t22-/m0/s1

InChIKey

QXHVECWDOBLWPW-QFIPXVFZSA-N

Compound name

4-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3,6-bis(3-methylbut-2-enyl)benzene-1,2-diol

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 21
Patents: 394.21442 Da
Monoisotopic Mass: 6.6
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]+	395.22170	199.6
[M+Na]+	417.20364	204.6
[M-H]-	393.20714	203.3
[M+NH4]+	412.24824	208.9
[M+K]+	433.17758	199.4
[M+H-H2O]+	377.21168	191.8
[M+HCOO]-	439.21262	210.5
[M+CH3COO]-	453.22827	221.2
[M+Na-2H]-	415.18909	195.9
[M]+	394.21387	198.8
[M]-	394.21497	198.8

Literature stripe

Patent stripe