CID 44629799

88332-30-3

Structural Information

Molecular Formula
C27H54O2
SMILES
CCCCCCCCCCCCCC(=O)OC(C)C(CCC(C)C)CCC(C)C
InChI
InChI=1S/C27H54O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-27(28)29-25(6)26(21-19-23(2)3)22-20-24(4)5/h23-26H,7-22H2,1-6H3
InChIKey
JHAGSLRTFDBCLA-UHFFFAOYSA-N
Compound name
[6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

410.41238 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.41966 221.2
[M+Na]+ 433.40160 219.1
[M-H]- 409.40510 217.9
[M+NH4]+ 428.44620 224.3
[M+K]+ 449.37554 216.1
[M+H-H2O]+ 393.40964 213.4
[M+HCOO]- 455.41058 220.6
[M+CH3COO]- 469.42623 235.9
[M+Na-2H]- 431.38705 210.9
[M]+ 410.41183 229.3
[M]- 410.41293 229.3
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