CID 42607425

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

Structural Information

Molecular Formula
C51H102O8PS
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[S+](C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C51H101O8PS/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-60(54,55)57-45-46-61(3)4)59-51(53)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h49H,5-48H2,1-4H3/p+1/t49-/m1/s1
InChIKey
SNZJTWYFEIQNHP-ANFMRNGASA-O
Compound name
2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

905.7033 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.71058 329.7
[M+Na]+ 928.69252 325.9
[M-H]- 904.69602 312.6
[M+NH4]+ 923.73712 335.5
[M+K]+ 944.66646 333.7
[M+H-H2O]+ 888.70056 315.6
[M+HCOO]- 950.70150 326.1
[M+CH3COO]- 964.71715 307.0
[M+Na-2H]- 926.67797 302.0
[M]+ 905.70275 329.9
[M]- 905.70385 329.9
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.