CID 134812242

Pentyl pentaeicosanoate

Structural Information

Molecular Formula
C30H60O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCC
InChI
InChI=1S/C30H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30(31)32-29-27-6-4-2/h3-29H2,1-2H3
InChIKey
YEFBLVDAPMXZAT-UHFFFAOYSA-N
Compound name
pentyl pentacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

452.45932 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.466596 231.9
[M+Na]+ 475.448538 229.2
[M-H]- 451.452044 215.5
[M+NH4]+ 470.493143 231.5
[M+K]+ 491.422478 223.5
[M+H-H2O]+ 435.456580 222.8
[M+HCOO]- 497.457521 242.4
[M+CH3COO]- 511.473171 241.6
[M+Na-2H]- 473.433986 224.9
[M]+ 452.45877142 234.4
[M]- 452.45986858 234.4
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