CID 15178463

Isocetyl laurate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1239
Patents

424.42804 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.435316 224.4
[M+Na]+ 447.417258 222.4
[M-H]- 423.420764 220.6
[M+NH4]+ 442.461863 225.4
[M+K]+ 463.391198 217.7
[M+H-H2O]+ 407.425300 215.9
[M+HCOO]- 469.426241 233.0
[M+CH3COO]- 483.441891 236.6
[M+Na-2H]- 445.402706 217.2
[M]+ 424.42749142 234.9
[M]- 424.42858858 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