CID 166466

1,3-propanediaminium, n-(3-(bis(2-hydroxyethyl)methylammonio)propyl)-n'-(3-(dodecyloxy)-2-hydroxypropyl)-n,n'-bis(2-hydroxyethyl)-n,n'-dimethyl-, tris(methyl sulfate) (salt)

Structural Information

Molecular Formula
C32H72N3O6
SMILES
CCCCCCCCCCCCOCC(C[N+](C)(CCC[N+](C)(CCC[N+](C)(CCO)CCO)CCO)CCO)O
InChI
InChI=1S/C32H72N3O6/c1-5-6-7-8-9-10-11-12-13-14-29-41-31-32(40)30-35(4,24-28-39)20-16-18-33(2,21-25-36)17-15-19-34(3,22-26-37)23-27-38/h32,36-40H,5-31H2,1-4H3/q+3
InChIKey
DKQKOHGIVPXDAL-UHFFFAOYSA-N
Compound name
3-[bis(2-hydroxyethyl)-methylazaniumyl]propyl-[3-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)-methylazaniumyl]propyl]-(2-hydroxyethyl)-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

594.5421 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.54938 282.2
[M+Na]+ 617.53132 281.2
[M-H]- 593.53482 279.5
[M+NH4]+ 612.57592 277.7
[M+K]+ 633.50526 277.5
[M+H-H2O]+ 577.53936 258.8
[M+HCOO]- 639.54030 291.7
[M+CH3COO]- 653.55595 245.7
[M+Na-2H]- 615.51677 261.7
[M]+ 594.54155 272.9
[M]- 594.54265 272.9
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.