CID 20839019

Dtxsid50887722

Structural Information

Molecular Formula
C30H53N2O2
SMILES
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1)O
InChI
InChI=1S/C30H52N2O2/c1-4-5-6-16-22-29(33)23-17-11-9-7-8-10-12-18-24-30(34)31-25-19-26-32(2,3)27-28-20-14-13-15-21-28/h11,13-15,17,20-21,29,33H,4-10,12,16,18-19,22-27H2,1-3H3/p+1/b17-11-/t29-/m1/s1
InChIKey
GZYFPKJSFVQOPF-SZVUGLHNSA-O
Compound name
benzyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

473.4107 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.41798 230.2
[M+Na]+ 496.39992 227.1
[M-H]- 472.40342 230.1
[M+NH4]+ 491.44452 237.2
[M+K]+ 512.37386 215.7
[M+H-H2O]+ 456.40796 223.2
[M+HCOO]- 518.40890 246.4
[M+CH3COO]- 532.42455 239.6
[M+Na-2H]- 494.38537 228.8
[M]+ 473.41015 233.9
[M]- 473.41125 233.9
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.