CID 5288635

1-octadecyl-2-acetamido-2-deoxy-sn-glycerol-3-phosphoethylmethyl sulfide

Structural Information

Molecular Formula
C26H54NO6PS
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCSC)NC(=O)C
InChI
InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m1/s1
InChIKey
ZULTVWFLRZJENJ-AREMUKBSSA-N
Compound name
[(2R)-2-acetamido-3-octadecoxypropyl] 2-methylsulfanylethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.34094 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.34822 246.2
[M+Na]+ 562.33016 248.6
[M-H]- 538.33366 234.6
[M+NH4]+ 557.37476 246.9
[M+K]+ 578.30410 246.5
[M+H-H2O]+ 522.33820 236.5
[M+HCOO]- 584.33914 251.3
[M+CH3COO]- 598.35479 250.4
[M+Na-2H]- 560.31561 227.6
[M]+ 539.34039 243.5
[M]- 539.34149 243.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.