CID 42607419

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

Structural Information

Molecular Formula
C35H70O8PS
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[S+](C)C)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C35H69O8PS/c1-5-7-9-11-13-15-17-19-21-23-25-27-34(36)40-31-33(32-42-44(38,39)41-29-30-45(3)4)43-35(37)28-26-24-22-20-18-16-14-12-10-8-6-2/h33H,5-32H2,1-4H3/p+1/t33-/m1/s1
InChIKey
SIAMJSNNNCYTRM-MGBGTMOVSA-O
Compound name
2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

681.4529 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.46018 276.8
[M+Na]+ 704.44212 275.9
[M-H]- 680.44562 265.5
[M+NH4]+ 699.48672 282.8
[M+K]+ 720.41606 277.1
[M+H-H2O]+ 664.45016 264.2
[M+HCOO]- 726.45110 279.4
[M+CH3COO]- 740.46675 265.9
[M+Na-2H]- 702.42757 255.5
[M]+ 681.45235 275.7
[M]- 681.45345 275.7
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.