CID 85489

16545-54-3

Structural Information

Molecular Formula
C34H66O4S
SMILES
CCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCC
InChI
InChI=1S/C34H66O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-33(35)27-31-39-32-28-34(36)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKey
LVEOKSIILWWVEO-UHFFFAOYSA-N
Compound name
tetradecyl 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

17383
Patents

570.4682 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.47548 262.9
[M+Na]+ 593.45742 266.5
[M-H]- 569.46092 243.9
[M+NH4]+ 588.50202 263.6
[M+K]+ 609.43136 267.9
[M+H-H2O]+ 553.46546 262.9
[M+HCOO]- 615.46640 267.7
[M+CH3COO]- 629.48205 258.6
[M+Na-2H]- 591.44287 245.4
[M]+ 570.46765 264.6
[M]- 570.46875 264.6
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