CID 478733

1-s-octyl-sn-thioglycero-3-phosphonoformate

Structural Information

Molecular Formula
C12H25O6PS
SMILES
CCCCCCCCSC[C@@H](COP(=O)(C(=O)O)O)O
InChI
InChI=1S/C12H25O6PS/c1-2-3-4-5-6-7-8-20-10-11(13)9-18-19(16,17)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKey
JGWKWZPJAZHIMD-LLVKDONJSA-N
Compound name
[hydroxy-[(2R)-2-hydroxy-3-octylsulfanylpropoxy]phosphoryl]formic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.11096 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11824 177.8
[M+Na]+ 351.10018 180.0
[M-H]- 327.10368 171.4
[M+NH4]+ 346.14478 190.2
[M+K]+ 367.07412 177.5
[M+H-H2O]+ 311.10822 169.5
[M+HCOO]- 373.10916 193.4
[M+CH3COO]- 387.12481 200.6
[M+Na-2H]- 349.08563 173.4
[M]+ 328.11041 184.3
[M]- 328.11151 184.3
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.