CID 82056

Pentaerythritol tetra(3-mercaptopropionate)

Structural Information

Molecular Formula
C17H28O8S4
SMILES
C(CS)C(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChI
InChI=1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2
InChIKey
JOBBTVPTPXRUBP-UHFFFAOYSA-N
Compound name
[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

27273
Patents

488.0667 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.07398 211.9
[M+Na]+ 511.05592 210.2
[M-H]- 487.05942 206.6
[M+NH4]+ 506.10052 236.1
[M+K]+ 527.02986 203.2
[M+H-H2O]+ 471.06396 203.4
[M+HCOO]- 533.06490 235.3
[M+CH3COO]- 547.08055 229.3
[M+Na-2H]- 509.04137 208.6
[M]+ 488.06615 220.1
[M]- 488.06725 220.1
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