CID 82751

Di(tridecyl) thiodipropionate

Structural Information

Molecular Formula
C32H62O4S
SMILES
CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC
InChI
InChI=1S/C32H62O4S/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-31(33)25-29-37-30-26-32(34)36-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKey
MZHULIWXRDLGRR-UHFFFAOYSA-N
Compound name
tridecyl 3-(3-oxo-3-tridecoxypropyl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

9165
Patents

542.4369 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.44418 255.7
[M+Na]+ 565.42612 259.7
[M-H]- 541.42962 237.5
[M+NH4]+ 560.47072 256.5
[M+K]+ 581.40006 260.3
[M+H-H2O]+ 525.43416 256.0
[M+HCOO]- 587.43510 261.3
[M+CH3COO]- 601.45075 253.1
[M+Na-2H]- 563.41157 239.1
[M]+ 542.43635 257.5
[M]- 542.43745 257.5
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