CID 172866799

1,3-propanediaminium, n,n'-diethyl-n-(3-(ethyldimethylammonio)propyl)-n-(2-hydroxyoctadecyl)-n',n'-dimethyl-, tris(ethyl sulfate) (salt)

Structural Information

Molecular Formula
C34H76N3O
SMILES
CCCCCCCCCCCCCCCCC(C[N+](CC)(CCC[N+](C)(C)CC)CCC[N+](C)(C)CC)O
InChI
InChI=1S/C34H76N3O/c1-9-13-14-15-16-17-18-19-20-21-22-23-24-25-28-34(38)33-37(12-4,31-26-29-35(5,6)10-2)32-27-30-36(7,8)11-3/h34,38H,9-33H2,1-8H3/q+3
InChIKey
MRBPHPMYHMDPFO-UHFFFAOYSA-N
Compound name
ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-(2-hydroxyoctadecyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.5988 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.60608 299.3
[M+Na]+ 565.58802 304.3
[M-H]- 541.59152 294.7
[M+NH4]+ 560.63262 299.9
[M+K]+ 581.56196 301.4
[M+H-H2O]+ 525.59606 279.2
[M+HCOO]- 587.59700 314.8
[M+CH3COO]- 601.61265 254.0
[M+Na-2H]- 563.57347 281.0
[M]+ 542.59825 295.1
[M]- 542.59935 295.1
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.