CID 478735

1-s-hexadecyl-sn-thioglycero-3-phosphonoformate

Structural Information

Molecular Formula
C20H41O6PS
SMILES
CCCCCCCCCCCCCCCCSC[C@@H](COP(=O)(C(=O)O)O)O
InChI
InChI=1S/C20H41O6PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-18-19(21)17-26-27(24,25)20(22)23/h19,21H,2-18H2,1H3,(H,22,23)(H,24,25)/t19-/m1/s1
InChIKey
JDNCJWXCTIRIQX-LJQANCHMSA-N
Compound name
[[(2R)-3-hexadecylsulfanyl-2-hydroxypropoxy]-hydroxyphosphoryl]formic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.23615 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.24343 214.0
[M+Na]+ 463.22537 214.5
[M-H]- 439.22887 201.7
[M+NH4]+ 458.26997 211.4
[M+K]+ 479.19931 211.2
[M+H-H2O]+ 423.23341 202.9
[M+HCOO]- 485.23435 220.2
[M+CH3COO]- 499.25000 224.0
[M+Na-2H]- 461.21082 204.7
[M]+ 440.23560 211.7
[M]- 440.23670 211.7
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.