CID 10258711

Octacosyl hexadecanoate

Structural Information

Molecular Formula
C44H88O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h3-43H2,1-2H3
InChIKey
DUUVLSQFLIAPFQ-UHFFFAOYSA-N
Compound name
octacosyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

417
Patents

648.6784 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.68568 281.5
[M+Na]+ 671.66762 285.5
[M-H]- 647.67112 258.7
[M+NH4]+ 666.71222 279.7
[M+K]+ 687.64156 290.0
[M+H-H2O]+ 631.67566 280.1
[M+HCOO]- 693.67660 285.6
[M+CH3COO]- 707.69225 280.7
[M+Na-2H]- 669.65307 261.7
[M]+ 648.67785 281.7
[M]- 648.67895 281.7
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