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]+ 441.243426 214.0
[M+Na]+ 463.225368 214.5
[M-H]- 439.228874 201.7
[M+NH4]+ 458.269973 211.4
[M+K]+ 479.199308 211.2
[M+H-H2O]+ 423.233410 202.9
[M+HCOO]- 485.234351 220.2
[M+CH3COO]- 499.250001 224.0
[M+Na-2H]- 461.210816 204.7
[M]+ 440.23560142 211.7
[M]- 440.23669858 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

literature stripe

Patent stripe

No patent data available for this compound.