CID 118423

33250-21-4

Structural Information

Molecular Formula
C22H34O13S6
SMILES
C(C(=O)OCC(COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)(COC(=O)CS)COC(=O)CS)S
InChI
InChI=1S/C22H34O13S6/c23-15(1-36)30-9-21(10-31-16(24)2-37,11-32-17(25)3-38)7-29-8-22(12-33-18(26)4-39,13-34-19(27)5-40)14-35-20(28)6-41/h36-41H,1-14H2
InChIKey
ZJTNQTIDXPFTDL-UHFFFAOYSA-N
Compound name
[3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

521
Patents

698.03235 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.03963 280.1
[M+Na]+ 721.02157 291.3
[M+NH4]+ 716.06617 289.0
[M+K]+ 736.99551 280.7
[M-H]- 697.02507 278.8
[M+Na-2H]- 719.00702 283.4
[M]+ 698.03180 283.2
[M]- 698.03290 283.2
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