CID 71885

Nonabine

Structural Information

Molecular Formula

C₂₅H₃₃NO₂

SMILES

CCCCCC(C)C(C)C1=CC(=C2C(=C1)OC(C=C2C3=CC=NC=C3)(C)C)O

InChI

InChI=1S/C25H33NO2/c1-6-7-8-9-17(2)18(3)20-14-22(27)24-21(19-10-12-26-13-11-19)16-25(4,5)28-23(24)15-20/h10-18,27H,6-9H2,1-5H3

InChIKey

YHUDSHIRWOVVCV-UHFFFAOYSA-N

Compound name

2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 94
Patents: 379.25113 Da
Monoisotopic Mass: 6.7
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]+	380.258406	198.4
[M+Na]+	402.240348	204.2
[M-H]-	378.243854	203.2
[M+NH4]+	397.284953	210.1
[M+K]+	418.214288	200.0
[M+H-H2O]+	362.248390	189.0
[M+HCOO]-	424.249331	211.8
[M+CH3COO]-	438.264981	222.9
[M+Na-2H]-	400.225796	198.6
[M]+	379.25058142	201.2
[M]-	379.25167858	201.2

Literature stripe

literature stripe

Patent stripe

patents stripe