CID 472691

2-(2,2-dimethylpropanoylsulfanyl)ethyl bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphorylformate

Structural Information

Molecular Formula
C22H39O8PS3
SMILES
CC(C)(C)C(=O)SCCOC(=O)P(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C
InChI
InChI=1S/C22H39O8PS3/c1-20(2,3)16(23)32-13-10-28-19(26)31(27,29-11-14-33-17(24)21(4,5)6)30-12-15-34-18(25)22(7,8)9/h10-15H2,1-9H3
InChIKey
MGQZRMBKQCOSTC-UHFFFAOYSA-N
Compound name
2-(2,2-dimethylpropanoylsulfanyl)ethyl bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphorylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.1545 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.16178 231.4
[M+Na]+ 581.14372 231.4
[M-H]- 557.14722 227.6
[M+NH4]+ 576.18832 242.9
[M+K]+ 597.11766 235.0
[M+H-H2O]+ 541.15176 221.1
[M+HCOO]- 603.15270 239.4
[M+CH3COO]- 617.16835 243.0
[M+Na-2H]- 579.12917 218.1
[M]+ 558.15395 240.8
[M]- 558.15505 240.8
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.