CID 85708

2-ethylstearic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

909
Patents

312.30283 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 189.1
[M+Na]+ 335.29205 189.9
[M-H]- 311.29555 185.4
[M+NH4]+ 330.33665 203.1
[M+K]+ 351.26599 186.3
[M+H-H2O]+ 295.30009 182.2
[M+HCOO]- 357.30103 205.4
[M+CH3COO]- 371.31668 211.2
[M+Na-2H]- 333.27750 185.6
[M]+ 312.30228 194.6
[M]- 312.30338 194.6
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