CID 56842936

467220-12-8

Structural Information

Molecular Formula
C28H57N2O
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C
InChI
InChI=1S/C28H56N2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31)29-26-24-27-30(2,3)4/h12-13H,5-11,14-27H2,1-4H3/p+1/b13-12-
InChIKey
YEXJHVZHHOICOP-SEYXRHQNSA-O
Compound name
3-[[(Z)-docos-13-enoyl]amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

437.44708 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.45436 246.8
[M+Na]+ 460.43630 255.9
[M-H]- 436.43980 237.7
[M+NH4]+ 455.48090 245.9
[M+K]+ 476.41024 251.1
[M+H-H2O]+ 420.44434 218.2
[M+HCOO]- 482.44528 259.2
[M+CH3COO]- 496.46093 238.6
[M+Na-2H]- 458.42175 222.6
[M]+ 437.44653 244.5
[M]- 437.44763 244.5
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

patents stripe