CID 116678

Benzenemethanaminium, n-(3-((hydroxy-1-oxooctadecyl)amino)propyl)-n,n-dimethyl-, chloride

Structural Information

Molecular Formula
C30H55N2O2
SMILES
CCCCCCCCCC(CCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1)O
InChI
InChI=1S/C30H54N2O2/c1-4-5-6-7-8-10-16-22-29(33)23-17-11-9-12-18-24-30(34)31-25-19-26-32(2,3)27-28-20-14-13-15-21-28/h13-15,20-21,29,33H,4-12,16-19,22-27H2,1-3H3/p+1
InChIKey
SCRHXLRYOJTJOP-UHFFFAOYSA-O
Compound name
benzyl-[3-(9-hydroxyoctadecanoylamino)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.42636 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.43364 231.3
[M+Na]+ 498.41558 227.8
[M-H]- 474.41908 231.1
[M+NH4]+ 493.46018 238.2
[M+K]+ 514.38952 216.9
[M+H-H2O]+ 458.42362 224.1
[M+HCOO]- 520.42456 247.2
[M+CH3COO]- 534.44021 241.2
[M+Na-2H]- 496.40103 229.9
[M]+ 475.42581 235.7
[M]- 475.42691 235.7
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

No patent data available for this compound.