CID 42607421

1-tetradecanoyl-2-hexadecanoyl-sn-glycero-3-phosphosulfocholine

Structural Information

Molecular Formula
C37H74O8PS
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC[S+](C)C
InChI
InChI=1S/C37H73O8PS/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-30-37(39)45-35(34-44-46(40,41)43-31-32-47(3)4)33-42-36(38)29-27-25-23-21-19-16-14-12-10-8-6-2/h35H,5-34H2,1-4H3/p+1/t35-/m1/s1
InChIKey
SPCFNTSZQSEJLJ-PGUFJCEWSA-O
Compound name
2-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.4842 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.49148 283.7
[M+Na]+ 732.47342 282.4
[M-H]- 708.47692 271.7
[M+NH4]+ 727.51802 289.7
[M+K]+ 748.44736 284.5
[M+H-H2O]+ 692.48146 271.0
[M+HCOO]- 754.48240 285.5
[M+CH3COO]- 768.49805 271.2
[M+Na-2H]- 730.45887 261.6
[M]+ 709.48365 282.7
[M]- 709.48475 282.7
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.