CID 5317251

Ethyl isostearate

Structural Information

Molecular Formula
C20H40O2
SMILES
CCOC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C20H40O2/c1-4-22-20(21)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19(2)3/h19H,4-18H2,1-3H3
InChIKey
DMMXZLMYEUEJFT-UHFFFAOYSA-N
Compound name
ethyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1688
Patents

312.30283 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 185.6
[M+Na]+ 335.29205 192.8
[M+NH4]+ 330.33665 191.0
[M+K]+ 351.26599 185.1
[M-H]- 311.29555 184.0
[M+Na-2H]- 333.27750 185.3
[M]+ 312.30228 185.8
[M]- 312.30338 185.8
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