CID 71598327

N-nonacosanyl palmitate

Structural Information

Molecular Formula
C43H86O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C43H86O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-45-43(44)41-39-37-35-33-31-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKey
ISZPDSXORYLDCH-UHFFFAOYSA-N
Compound name
nonacosyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

634.6628 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.67008 278.2
[M+Na]+ 657.65202 282.3
[M-H]- 633.65552 255.8
[M+NH4]+ 652.69662 276.4
[M+K]+ 673.62596 286.4
[M+H-H2O]+ 617.66006 276.9
[M+HCOO]- 679.66100 282.7
[M+CH3COO]- 693.67665 278.0
[M+Na-2H]- 655.63747 258.8
[M]+ 634.66225 278.5
[M]- 634.66335 278.5
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