CID 6478444

Schembl1780950

Structural Information

Molecular Formula
C21H38N2
SMILES
C1CCCC(CCC1)NCCNCC23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C21H38N2/c1-2-4-6-20(7-5-3-1)23-9-8-22-16-21-13-17-10-18(14-21)12-19(11-17)15-21/h17-20,22-23H,1-16H2
InChIKey
IWSMNRYTKSVGIN-UHFFFAOYSA-N
Compound name
N-(1-adamantylmethyl)-N'-cyclooctylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

318.3035 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.31078 189.6
[M+Na]+ 341.29272 189.0
[M-H]- 317.29622 187.6
[M+NH4]+ 336.33732 198.0
[M+K]+ 357.26666 187.2
[M+H-H2O]+ 301.30076 183.8
[M+HCOO]- 363.30170 190.2
[M+CH3COO]- 377.31735 189.4
[M+Na-2H]- 339.27817 187.9
[M]+ 318.30295 185.6
[M]- 318.30405 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.