CID 478737

1-s-docosyl-sn-thioglycero-3-phosphonoformate

Structural Information

Molecular Formula
C26H53O6PS
SMILES
CCCCCCCCCCCCCCCCCCCCCCSC[C@@H](COP(=O)(C(=O)O)O)O
InChI
InChI=1S/C26H53O6PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-24-25(27)23-32-33(30,31)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)(H,30,31)/t25-/m1/s1
InChIKey
MNPVOZHESHSPPR-RUZDIDTESA-N
Compound name
[[(2R)-3-docosylsulfanyl-2-hydroxypropoxy]-hydroxyphosphoryl]formic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

524.33 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.33728 236.0
[M+Na]+ 547.31922 235.4
[M-H]- 523.32272 221.3
[M+NH4]+ 542.36382 233.2
[M+K]+ 563.29316 234.6
[M+H-H2O]+ 507.32726 225.1
[M+HCOO]- 569.32820 239.8
[M+CH3COO]- 583.34385 241.2
[M+Na-2H]- 545.30467 216.8
[M]+ 524.32945 233.3
[M]- 524.33055 233.3
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.