CID 168953322

Nonacosyl triacontanoate

Structural Information

Molecular Formula
C59H118O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C59H118O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59(60)61-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-58H2,1-2H3
InChIKey
BTHYXIMJNLLPMD-UHFFFAOYSA-N
Compound name
nonacosyl triacontanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.9132 Da
Monoisotopic Mass

29.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.92048 328.4
[M+Na]+ 881.90242 329.9
[M-H]- 857.90592 300.1
[M+NH4]+ 876.94702 326.5
[M+K]+ 897.87636 340.5
[M+H-H2O]+ 841.91046 325.5
[M+HCOO]- 903.91140 327.3
[M+CH3COO]- 917.92705 319.4
[M+Na-2H]- 879.88787 302.9
[M]+ 858.91265 328.7
[M]- 858.91375 328.7
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

No patent data available for this compound.