CID 452627

Cp-60

Structural Information

Molecular Formula
C27H59NO5PS
SMILES
CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)OC
InChI
InChI=1S/C27H58NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35-26-27(31-5)25-33-34(29,30)32-23-22-28(2,3)4/h27H,6-26H2,1-5H3/p+1
InChIKey
MRBWTOADIJUJQN-UHFFFAOYSA-O
Compound name
2-[hydroxy-(2-methoxy-3-octadecylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

540.38513 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.39241 249.1
[M+Na]+ 563.37435 250.3
[M-H]- 539.37785 237.5
[M+NH4]+ 558.41895 250.2
[M+K]+ 579.34829 248.5
[M+H-H2O]+ 523.38239 233.6
[M+HCOO]- 585.38333 261.1
[M+CH3COO]- 599.39898 248.0
[M+Na-2H]- 561.35980 230.4
[M]+ 540.38458 247.5
[M]- 540.38568 247.5
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