CID 93351

64253-30-1

Structural Information

Molecular Formula
C38H74O7S2
SMILES
CCCCCCCCCCCCSCCC(=O)OCCOCCOCCOCCOC(=O)CCSCCCCCCCCCCCC
InChI
InChI=1S/C38H74O7S2/c1-3-5-7-9-11-13-15-17-19-21-33-46-35-23-37(39)44-31-29-42-27-25-41-26-28-43-30-32-45-38(40)24-36-47-34-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKey
NMWLFOFCBZILSO-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-(3-dodecylsulfanylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 3-dodecylsulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

56
Patents

706.4876 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.49488 296.9
[M+Na]+ 729.47682 296.0
[M-H]- 705.48032 275.1
[M+NH4]+ 724.52142 298.6
[M+K]+ 745.45076 300.0
[M+H-H2O]+ 689.48486 296.3
[M+HCOO]- 751.48580 298.5
[M+CH3COO]- 765.50145 276.6
[M+Na-2H]- 727.46227 274.7
[M]+ 706.48705 299.8
[M]- 706.48815 299.8
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