CID 442153

Abyssinone v

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C

InChI

InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1

InChIKey

LQHKFMYWTKORCE-QFIPXVFZSA-N

Compound name

(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

1
Annotation Hits: 12
References: 25
Patents: 408.19366 Da
Monoisotopic Mass: 6.2
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]+	409.20094	200.8
[M+Na]+	431.18288	206.8
[M-H]-	407.18638	204.9
[M+NH4]+	426.22748	209.6
[M+K]+	447.15682	202.0
[M+H-H2O]+	391.19092	193.1
[M+HCOO]-	453.19186	212.1
[M+CH3COO]-	467.20751	224.4
[M+Na-2H]-	429.16833	196.7
[M]+	408.19311	201.3
[M]-	408.19421	201.3

Literature stripe

Patent stripe