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 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

No literature data available for this compound.

Patent stripe

patents stripe