CID 21118423

1-methylnonyl stearate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

424.42804 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.43532 220.1
[M+Na]+ 447.41726 225.6
[M+NH4]+ 442.46186 226.3
[M+K]+ 463.39120 225.8
[M-H]- 423.42076 218.1
[M+Na-2H]- 445.40271 217.8
[M]+ 424.42749 220.0
[M]- 424.42859 220.0
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