CID 514204

3-(dodecanoylamino)-2-octyloxypropyl hydrogen 3-(trimethylamino)propyl phosphate

Structural Information

Molecular Formula
C29H62N2O6P
SMILES
CCCCCCCCCCCC(=O)NCC(COP(=O)(O)OCCC[N+](C)(C)C)OCCCCCCCC
InChI
InChI=1S/C29H61N2O6P/c1-6-8-10-12-14-15-16-17-19-22-29(32)30-26-28(35-24-20-18-13-11-9-7-2)27-37-38(33,34)36-25-21-23-31(3,4)5/h28H,6-27H2,1-5H3,(H-,30,32,33,34)/p+1
InChIKey
OHAIHADKGJMLHB-UHFFFAOYSA-O
Compound name
3-[[3-(dodecanoylamino)-2-octoxypropoxy]-hydroxyphosphoryl]oxypropyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

565.4346 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.44188 251.5
[M+Na]+ 588.42382 255.9
[M-H]- 564.42732 247.8
[M+NH4]+ 583.46842 255.3
[M+K]+ 604.39776 252.7
[M+H-H2O]+ 548.43186 235.8
[M+HCOO]- 610.43280 260.7
[M+CH3COO]- 624.44845 256.2
[M+Na-2H]- 586.40927 233.9
[M]+ 565.43405 246.3
[M]- 565.43515 246.3
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

No patent data available for this compound.