CID 54576326

Pentaerythritol tetrakis(3-mercaptobutyrate)

Structural Information

Molecular Formula
C21H36O8S4
SMILES
CC(CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S)S
InChI
InChI=1S/C21H36O8S4/c1-13(30)5-17(22)26-9-21(10-27-18(23)6-14(2)31,11-28-19(24)7-15(3)32)12-29-20(25)8-16(4)33/h13-16,30-33H,5-12H2,1-4H3
InChIKey
VTLHIRNKQSFSJS-UHFFFAOYSA-N
Compound name
[3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7650
Patents

544.1293 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.13658 213.4
[M+Na]+ 567.11852 211.8
[M+NH4]+ 562.16312 265.1
[M+K]+ 583.09246 256.6
[M-H]- 543.12202 254.2
[M+Na-2H]- 565.10397 207.9
[M]+ 544.12875 212.3
[M]- 544.12985 212.3
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

patents stripe