CID 6437001

Einecs 265-340-6

Structural Information

Molecular Formula
C30H52NO2
SMILES
CC(C[N+](CC1=CC=CC=C1)(/C=C/CCCCCCCCCCCCCCC=C)C(C)O)O
InChI
InChI=1S/C30H52NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31(29(3)33,26-28(2)32)27-30-23-20-19-21-24-30/h4,19-25,28-29,32-33H,1,5-18,26-27H2,2-3H3/q+1/b25-22+
InChIKey
XOXCYUOCFYCRSI-YYDJUVGSSA-N
Compound name
benzyl-(1-hydroxyethyl)-(2-hydroxypropyl)-[(1E)-octadeca-1,17-dienyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.3998 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.40708 227.5
[M+Na]+ 481.38902 224.8
[M-H]- 457.39252 226.0
[M+NH4]+ 476.43362 234.7
[M+K]+ 497.36296 212.4
[M+H-H2O]+ 441.39706 221.2
[M+HCOO]- 503.39800 241.1
[M+CH3COO]- 517.41365 232.8
[M+Na-2H]- 479.37447 225.1
[M]+ 458.39925 230.1
[M]- 458.40035 230.1
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.