CID 478736

1-s-octadecyl-sn-thioglycero-3-phosphonoformate

Structural Information

Molecular Formula
C22H45O6PS
SMILES
CCCCCCCCCCCCCCCCCCSC[C@@H](COP(=O)(C(=O)O)O)O
InChI
InChI=1S/C22H45O6PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-20-21(23)19-28-29(26,27)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)(H,26,27)/t21-/m1/s1
InChIKey
BWKGOZZCBMXIRQ-OAQYLSRUSA-N
Compound name
[hydroxy-[(2R)-2-hydroxy-3-octadecylsulfanylpropoxy]phosphoryl]formic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.26746 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.27474 221.4
[M+Na]+ 491.25668 221.6
[M-H]- 467.26018 208.3
[M+NH4]+ 486.30128 218.8
[M+K]+ 507.23062 219.1
[M+H-H2O]+ 451.26472 211.0
[M+HCOO]- 513.26566 226.8
[M+CH3COO]- 527.28131 229.8
[M+Na-2H]- 489.24213 204.1
[M]+ 468.26691 218.9
[M]- 468.26801 218.9
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.