CID 10595435

780729-32-0

Structural Information

Molecular Formula
C21H37NO2
SMILES
CCCCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
InChI
InChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-21(22,17-23)18-24/h11-14,23-24H,2-10,15-18,22H2,1H3
InChIKey
JXAKCYOWWFCUAR-UHFFFAOYSA-N
Compound name
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

335.28244 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.28972 189.5
[M+Na]+ 358.27166 191.2
[M-H]- 334.27516 187.9
[M+NH4]+ 353.31626 201.5
[M+K]+ 374.24560 185.8
[M+H-H2O]+ 318.27970 182.1
[M+HCOO]- 380.28064 206.2
[M+CH3COO]- 394.29629 212.2
[M+Na-2H]- 356.25711 189.7
[M]+ 335.28189 191.0
[M]- 335.28299 191.0
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