CID 6442066

Einecs 301-554-9

Structural Information

Molecular Formula
C29H51N3O
SMILES
CCCCCCCC/C=C\CCCCCCCCNCCC(=O)NCC1=CC=CC(=C1)CN
InChI
InChI=1S/C29H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-23-21-29(33)32-26-28-20-18-19-27(24-28)25-30/h9-10,18-20,24,31H,2-8,11-17,21-23,25-26,30H2,1H3,(H,32,33)/b10-9-
InChIKey
KWSZBVNWSUIJKL-KTKRTIGZSA-N
Compound name
N-[[3-(aminomethyl)phenyl]methyl]-3-[[(Z)-octadec-9-enyl]amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.4032 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.41048 224.0
[M+Na]+ 480.39242 221.4
[M-H]- 456.39592 223.3
[M+NH4]+ 475.43702 231.4
[M+K]+ 496.36636 214.3
[M+H-H2O]+ 440.40046 213.4
[M+HCOO]- 502.40140 243.8
[M+CH3COO]- 516.41705 246.6
[M+Na-2H]- 478.37787 219.8
[M]+ 457.40265 227.4
[M]- 457.40375 227.4
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.