CID 171118614

Benzyl dotriacontanoate

Structural Information

Molecular Formula
C39H70O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C39H70O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-36-39(40)41-37-38-34-31-30-32-35-38/h30-32,34-35H,2-29,33,36-37H2,1H3
InChIKey
DCYDAKVPUQVCLH-UHFFFAOYSA-N
Compound name
benzyl dotriacontanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.5376 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.54488 263.3
[M+Na]+ 593.52682 257.7
[M-H]- 569.53032 260.6
[M+NH4]+ 588.57142 242.3
[M+K]+ 609.50076 249.2
[M+H-H2O]+ 553.53486 251.4
[M+HCOO]- 615.53580 255.5
[M+CH3COO]- 629.55145 262.7
[M+Na-2H]- 591.51227 254.0
[M]+ 570.53705 275.3
[M]- 570.53815 275.3
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.