CID 10853851

745767-97-9

Structural Information

Molecular Formula
C18H31NO2
SMILES
CCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
InChI
InChI=1S/C18H31NO2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18(19,14-20)15-21/h8-11,20-21H,2-7,12-15,19H2,1H3
InChIKey
ZCQGLIFMOHCDGN-UHFFFAOYSA-N
Compound name
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
Patents

293.23547 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.24275 176.3
[M+Na]+ 316.22469 179.4
[M-H]- 292.22819 175.4
[M+NH4]+ 311.26929 190.0
[M+K]+ 332.19863 174.6
[M+H-H2O]+ 276.23273 169.5
[M+HCOO]- 338.23367 194.1
[M+CH3COO]- 352.24932 203.2
[M+Na-2H]- 314.21014 178.0
[M]+ 293.23492 176.7
[M]- 293.23602 176.7
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