CID 170092

Magnesium 3-stearylthiopropionate

Structural Information

Molecular Formula
C21H42O2S
SMILES
CCCCCCCCCCCCCCCCCCSCCC(=O)O
InChI
InChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21(22)23/h2-20H2,1H3,(H,22,23)
InChIKey
CDBQZFAWRRUUIC-UHFFFAOYSA-N
Compound name
3-octadecylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

358.29056 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.29784 196.0
[M+Na]+ 381.27978 196.4
[M-H]- 357.28328 192.1
[M+NH4]+ 376.32438 208.7
[M+K]+ 397.25372 191.0
[M+H-H2O]+ 341.28782 188.5
[M+HCOO]- 403.28876 207.6
[M+CH3COO]- 417.30441 216.9
[M+Na-2H]- 379.26523 190.6
[M]+ 358.29001 204.6
[M]- 358.29111 204.6
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