CID 11616900

Chembl3138984

Structural Information

Molecular Formula
C22H38N2
SMILES
CC(=CCC/C(=C/CNCCNC12CC3CC(C1)CC(C3)C2)/C)C
InChI
InChI=1S/C22H38N2/c1-17(2)5-4-6-18(3)7-8-23-9-10-24-22-14-19-11-20(15-22)13-21(12-19)16-22/h5,7,19-21,23-24H,4,6,8-16H2,1-3H3/b18-7+
InChIKey
MJOAPUNZUDEDFQ-CNHKJKLMSA-N
Compound name
N'-(1-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.3035 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.310776 188.2
[M+Na]+ 353.292718 184.6
[M-H]- 329.296224 180.9
[M+NH4]+ 348.337323 208.0
[M+K]+ 369.266658 179.4
[M+H-H2O]+ 313.300760 180.9
[M+HCOO]- 375.301701 192.1
[M+CH3COO]- 389.317351 225.0
[M+Na-2H]- 351.278166 192.8
[M]+ 330.30295142 186.3
[M]- 330.30404858 186.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.