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 207.5
[M+Na]+ 425.26962 207.3
[M-H]- 401.27312 205.0
[M+NH4]+ 420.31422 222.5
[M+K]+ 441.24356 204.5
[M+H-H2O]+ 385.27766 199.7
[M+HCOO]- 447.27860 217.9
[M+CH3COO]- 461.29425 226.2
[M+Na-2H]- 423.25507 199.0
[M]+ 402.27985 218.5
[M]- 402.28095 218.5
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