CID 42607417

1,2-dihexadecanoyl-sn-glycero-3-phosphosulfocholine

Structural Information

Molecular Formula
C39H78O8PS
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[S+](C)C)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C39H77O8PS/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(40)44-35-37(36-46-48(42,43)45-33-34-49(3)4)47-39(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3/p+1/t37-/m1/s1
InChIKey
BDQBLFGUSROMJZ-DIPNUNPCSA-O
Compound name
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.5155 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.52278 290.6
[M+Na]+ 760.50472 288.9
[M-H]- 736.50822 277.8
[M+NH4]+ 755.54932 296.5
[M+K]+ 776.47866 291.8
[M+H-H2O]+ 720.51276 277.6
[M+HCOO]- 782.51370 291.6
[M+CH3COO]- 796.52935 276.5
[M+Na-2H]- 758.49017 267.6
[M]+ 737.51495 289.7
[M]- 737.51605 289.7
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.