CID 21960448

Isostearyl ethylhexanoate

Structural Information

Molecular Formula
C26H52O2
SMILES
CCCCC(CC)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C26H52O2/c1-5-7-22-25(6-2)26(27)28-23-20-18-16-14-12-10-8-9-11-13-15-17-19-21-24(3)4/h24-25H,5-23H2,1-4H3
InChIKey
WGKHLTQBAAWSSR-UHFFFAOYSA-N
Compound name
16-methylheptadecyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

312
Patents

396.39673 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.40401 216.4
[M+Na]+ 419.38595 215.0
[M-H]- 395.38945 213.1
[M+NH4]+ 414.43055 219.1
[M+K]+ 435.35989 211.3
[M+H-H2O]+ 379.39399 208.4
[M+HCOO]- 441.39493 223.5
[M+CH3COO]- 455.41058 231.5
[M+Na-2H]- 417.37140 208.9
[M]+ 396.39618 225.4
[M]- 396.39728 225.4
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