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]+ 331.31078 188.2
[M+Na]+ 353.29272 184.6
[M-H]- 329.29622 180.9
[M+NH4]+ 348.33732 208.0
[M+K]+ 369.26666 179.4
[M+H-H2O]+ 313.30076 180.9
[M+HCOO]- 375.30170 192.1
[M+CH3COO]- 389.31735 225.0
[M+Na-2H]- 351.27817 192.8
[M]+ 330.30295 186.3
[M]- 330.30405 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.