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

23
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

literature stripe

Patent stripe

patents stripe