CID 3008873

3-dodecylthio-2-(8-hydroxyoctyloxy)propyl hydrogen 2-(trimethylamino)ethyl phosphate

Structural Information

Molecular Formula
C28H61NO6PS
SMILES
CCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCO
InChI
InChI=1S/C28H60NO6PS/c1-5-6-7-8-9-10-11-14-17-20-25-37-27-28(33-23-19-16-13-12-15-18-22-30)26-35-36(31,32)34-24-21-29(2,3)4/h28,30H,5-27H2,1-4H3/p+1
InChIKey
BHUGHUJBPMLRBC-UHFFFAOYSA-O
Compound name
2-[[3-dodecylsulfanyl-2-(8-hydroxyoctoxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.39575 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.40303 253.2
[M+Na]+ 593.38497 252.5
[M-H]- 569.38847 241.3
[M+NH4]+ 588.42957 252.6
[M+K]+ 609.35891 251.2
[M+H-H2O]+ 553.39301 236.4
[M+HCOO]- 615.39395 263.0
[M+CH3COO]- 629.40960 250.0
[M+Na-2H]- 591.37042 232.8
[M]+ 570.39520 250.3
[M]- 570.39630 250.3
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.