CID 6432913

1-aminobutyl oleate

Structural Information

Molecular Formula
C22H43NO2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCC)N
InChI
InChI=1S/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(24)25-21(23)19-4-2/h11-12,21H,3-10,13-20,23H2,1-2H3/b12-11-
InChIKey
SBJNWEHQBBAMQJ-QXMHVHEDSA-N
Compound name
1-aminobutyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

353.32938 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.33666 200.5
[M+Na]+ 376.31860 200.4
[M-H]- 352.32210 197.3
[M+NH4]+ 371.36320 213.0
[M+K]+ 392.29254 196.3
[M+H-H2O]+ 336.32664 192.6
[M+HCOO]- 398.32758 218.2
[M+CH3COO]- 412.34323 221.8
[M+Na-2H]- 374.30405 195.6
[M]+ 353.32883 206.0
[M]- 353.32993 206.0
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