CID 171118611

Benzyl nonacosanoate

Structural Information

Molecular Formula
C36H64O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C36H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-36(37)38-34-35-31-28-27-29-32-35/h27-29,31-32H,2-26,30,33-34H2,1H3
InChIKey
CTGKQRAKQRMVJX-UHFFFAOYSA-N
Compound name
benzyl nonacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.49066 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.49794 250.9
[M+Na]+ 551.47988 246.6
[M-H]- 527.48338 248.9
[M+NH4]+ 546.52448 256.2
[M+K]+ 567.45382 238.8
[M+H-H2O]+ 511.48792 239.6
[M+HCOO]- 573.48886 265.7
[M+CH3COO]- 587.50451 254.2
[M+Na-2H]- 549.46533 243.2
[M]+ 528.49011 261.9
[M]- 528.49121 261.9
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.