CID 9849029

Hydroxyethyl behenamidopropyl dimonium chloride

Structural Information

Molecular Formula
C29H61N2O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO
InChI
InChI=1S/C29H60N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(33)30-25-23-26-31(2,3)27-28-32/h32H,4-28H2,1-3H3/p+1
InChIKey
MLZMLZQTXPKIGX-UHFFFAOYSA-O
Compound name
3-(docosanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

429
Patents

469.4733 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.48058 252.6
[M+Na]+ 492.46252 259.4
[M-H]- 468.46602 242.5
[M+NH4]+ 487.50712 249.7
[M+K]+ 508.43646 255.4
[M+H-H2O]+ 452.47056 244.1
[M+HCOO]- 514.47150 262.1
[M+CH3COO]- 528.48715 242.2
[M+Na-2H]- 490.44797 236.8
[M]+ 469.47275 248.7
[M]- 469.47385 248.7
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