CID 93477

83547-95-9

Structural Information

Molecular Formula
C30H57O7PS3
SMILES
CCCCC(CC)COC(=O)CSP(=O)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C30H57O7PS3/c1-7-13-16-25(10-4)19-35-28(31)22-39-38(34,40-23-29(32)36-20-26(11-5)17-14-8-2)41-24-30(33)37-21-27(12-6)18-15-9-3/h25-27H,7-24H2,1-6H3
InChIKey
VCEOZBZYQYAEMK-UHFFFAOYSA-N
Compound name
2-ethylhexyl 2-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]phosphorylsulfanylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

656.3004 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.30768 275.5
[M+Na]+ 679.28962 275.4
[M-H]- 655.29312 262.3
[M+NH4]+ 674.33422 284.4
[M+K]+ 695.26356 279.6
[M+H-H2O]+ 639.29766 269.5
[M+HCOO]- 701.29860 272.0
[M+CH3COO]- 715.31425 265.7
[M+Na-2H]- 677.27507 257.0
[M]+ 656.29985 279.5
[M]- 656.30095 279.5
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

patents stripe