CID 16745070

Behenamidopropyltrimonium methosulfate

Structural Information

Molecular Formula
C28H59N2O
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C
InChI
InChI=1S/C28H58N2O/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/h5-27H2,1-4H3/p+1
InChIKey
UAAUSDFUCRVOQX-UHFFFAOYSA-O
Compound name
3-(docosanoylamino)propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

352
Patents

439.46274 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.47002 249.5
[M+Na]+ 462.45196 258.0
[M-H]- 438.45546 239.6
[M+NH4]+ 457.49656 248.2
[M+K]+ 478.42590 253.6
[M+H-H2O]+ 422.46000 219.4
[M+HCOO]- 484.46094 261.0
[M+CH3COO]- 498.47659 240.2
[M+Na-2H]- 460.43741 224.0
[M]+ 439.46219 247.3
[M]- 439.46329 247.3
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