CID 94422

Isodecyl stearate

Structural Information

Molecular Formula
C28H56O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C28H56O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(29)30-26-23-20-17-18-21-24-27(2)3/h27H,4-26H2,1-3H3
InChIKey
BCNMHJYHRSTPJY-UHFFFAOYSA-N
Compound name
8-methylnonyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

535
Patents

424.42804 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.43532 224.4
[M+Na]+ 447.41726 222.4
[M-H]- 423.42076 220.6
[M+NH4]+ 442.46186 225.4
[M+K]+ 463.39120 217.7
[M+H-H2O]+ 407.42530 215.9
[M+HCOO]- 469.42624 233.0
[M+CH3COO]- 483.44189 236.6
[M+Na-2H]- 445.40271 217.2
[M]+ 424.42749 234.9
[M]- 424.42859 234.9
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