CID 64266

Brn 2120771

Structural Information

Molecular Formula
C22H41NO2
SMILES
CCCCCCCCNCC(COCC12CC3CC(C1)CC(C3)C2)O
InChI
InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-23-15-21(24)16-25-17-22-12-18-9-19(13-22)11-20(10-18)14-22/h18-21,23-24H,2-17H2,1H3
InChIKey
JIRWJUZXPJJMAO-UHFFFAOYSA-N
Compound name
1-(1-adamantylmethoxy)-3-(octylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.31372 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.32100 193.5
[M+Na]+ 374.30294 189.7
[M-H]- 350.30644 184.8
[M+NH4]+ 369.34754 212.1
[M+K]+ 390.27688 185.3
[M+H-H2O]+ 334.31098 186.1
[M+HCOO]- 396.31192 195.9
[M+CH3COO]- 410.32757 223.5
[M+Na-2H]- 372.28839 198.7
[M]+ 351.31317 195.6
[M]- 351.31427 195.6
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

patents stripe