CID 117836

26655-40-3

Structural Information

Molecular Formula
C22H42O4S
SMILES
CC(C)CCCCCOC(=O)CCSCCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C22H42O4S/c1-19(2)11-7-5-9-15-25-21(23)13-17-27-18-14-22(24)26-16-10-6-8-12-20(3)4/h19-20H,5-18H2,1-4H3
InChIKey
VDZNRBPIVGKYDI-UHFFFAOYSA-N
Compound name
6-methylheptyl 3-[3-(6-methylheptoxy)-3-oxopropyl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

402.2804 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.28768 204.5
[M+Na]+ 425.26962 208.8
[M+NH4]+ 420.31422 225.3
[M+K]+ 441.24356 201.5
[M-H]- 401.27312 201.0
[M+Na-2H]- 423.25507 201.5
[M]+ 402.27985 204.1
[M]- 402.28095 204.1
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