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

5
Patents

452.45932 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.46660 231.9
[M+Na]+ 475.44854 229.2
[M-H]- 451.45204 215.5
[M+NH4]+ 470.49314 231.5
[M+K]+ 491.42248 223.5
[M+H-H2O]+ 435.45658 222.8
[M+HCOO]- 497.45752 242.4
[M+CH3COO]- 511.47317 241.6
[M+Na-2H]- 473.43399 224.9
[M]+ 452.45877 234.4
[M]- 452.45987 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