CID 3045014

58019-94-6

Structural Information

Molecular Formula

C₂₇H₃₉NO₂

SMILES

CCCCCC(C)C(C)C1=CC(=C2C3=C(CCN(C3)CC#CC)C(OC2=C1)(C)C)O

InChI

InChI=1S/C27H39NO2/c1-7-9-11-12-19(3)20(4)21-16-24(29)26-22-18-28(14-10-8-2)15-13-23(22)27(5,6)30-25(26)17-21/h16-17,19-20,29H,7,9,11-15,18H2,1-6H3

InChIKey

NXWLLBREZGACBF-UHFFFAOYSA-N

Compound name

2-but-2-ynyl-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 409.29807 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]+	410.305346	203.2
[M+Na]+	432.287288	210.9
[M-H]-	408.290794	203.0
[M+NH4]+	427.331893	213.7
[M+K]+	448.261228	202.0
[M+H-H2O]+	392.295330	189.4
[M+HCOO]-	454.296271	207.2
[M+CH3COO]-	468.311921	233.3
[M+Na-2H]-	430.272736	200.2
[M]+	409.29752142	199.1
[M]-	409.29861858	199.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.