CID 20838895

Benzyl(3-oleamidopropyl)dimethylammonium chloride

Structural Information

Molecular Formula
C30H53N2O
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C30H52N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-30(33)31-26-22-27-32(2,3)28-29-23-19-18-20-24-29/h11-12,18-20,23-24H,4-10,13-17,21-22,25-28H2,1-3H3/p+1/b12-11-
InChIKey
PAYUBZIERONRLF-QXMHVHEDSA-O
Compound name
benzyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.4158 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.42308 227.2
[M+Na]+ 480.40502 225.0
[M-H]- 456.40852 228.5
[M+NH4]+ 475.44962 235.8
[M+K]+ 496.37896 213.2
[M+H-H2O]+ 440.41306 219.9
[M+HCOO]- 502.41400 245.7
[M+CH3COO]- 516.42965 239.8
[M+Na-2H]- 478.39047 227.2
[M]+ 457.41525 232.1
[M]- 457.41635 232.1
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

No patent data available for this compound.