CID 478734

1-s-dodecyl-sn-thioglycero-3-phosphonoformate

Structural Information

Molecular Formula

C₁₆H₃₃O₆PS

SMILES

CCCCCCCCCCCCSC[C@@H](COP(=O)(C(=O)O)O)O

InChI

InChI=1S/C16H33O6PS/c1-2-3-4-5-6-7-8-9-10-11-12-24-14-15(17)13-22-23(20,21)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1

InChIKey

CHLDFENEIDIOKM-OAHLLOKOSA-N

Compound name

[[(2R)-3-dodecylsulfanyl-2-hydroxypropoxy]-hydroxyphosphoryl]formic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 384.17355 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	385.180826	195.4
[M+Na]+	407.162768	195.8
[M-H]-	383.166274	188.2
[M+NH4]+	402.207373	196.6
[M+K]+	423.136708	192.5
[M+H-H2O]+	367.170810	186.4
[M+HCOO]-	429.171751	206.8
[M+CH3COO]-	443.187401	212.3
[M+Na-2H]-	405.148216	189.2
[M]+	384.17300142	203.3
[M]-	384.17409858	203.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.