CID 5274428

Sq109

Structural Information

Molecular Formula

C₂₂H₃₈N₂

SMILES

CC(=CCC/C(=C/CNCCNC1C2CC3CC(C2)CC1C3)/C)C

InChI

InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+

InChIKey

JFIBVDBTCDTBRH-REZTVBANSA-N

Compound name

N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 72
References: 42
Patents: 330.3035 Da
Monoisotopic Mass: 5.1
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]+	331.31078	188.0
[M+Na]+	353.29272	184.1
[M-H]-	329.29622	180.9
[M+NH4]+	348.33732	206.1
[M+K]+	369.26666	179.1
[M+H-H2O]+	313.30076	181.1
[M+HCOO]-	375.30170	192.0
[M+CH3COO]-	389.31735	226.6
[M+Na-2H]-	351.27817	191.2
[M]+	330.30295	186.2
[M]-	330.30405	186.2

Literature stripe

literature stripe

Patent stripe

patents stripe