CID 476796

Schembl738639

Structural Information

Molecular Formula
C28H60N2O6P
SMILES
CCCCCCCCCCCC(=O)NCC(COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCC
InChI
InChI=1S/C28H59N2O6P/c1-6-8-10-12-14-15-16-17-19-21-28(31)29-25-27(34-23-20-18-13-11-9-7-2)26-36-37(32,33)35-24-22-30(3,4)5/h27H,6-26H2,1-5H3,(H-,29,31,32,33)/p+1
InChIKey
OMZZQTIGVQLERM-UHFFFAOYSA-O
Compound name
2-[[3-(dodecanoylamino)-2-octoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

551.4189 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.42618 248.0
[M+Na]+ 574.40812 252.7
[M-H]- 550.41162 244.7
[M+NH4]+ 569.45272 251.8
[M+K]+ 590.38206 249.0
[M+H-H2O]+ 534.41616 232.5
[M+HCOO]- 596.41710 257.6
[M+CH3COO]- 610.43275 253.3
[M+Na-2H]- 572.39357 230.9
[M]+ 551.41835 242.8
[M]- 551.41945 242.8
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