CID 171118613

Benzyl 29-methyltriacontanoate

Structural Information

Molecular Formula
C38H68O2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C38H68O2/c1-36(2)31-27-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-30-34-38(39)40-35-37-32-28-26-29-33-37/h26,28-29,32-33,36H,3-25,27,30-31,34-35H2,1-2H3
InChIKey
FZRSXHJUUWFRDH-UHFFFAOYSA-N
Compound name
benzyl 29-methyltriacontanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.5219 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.52918 260.5
[M+Na]+ 579.51112 255.1
[M-H]- 555.51462 258.2
[M+NH4]+ 574.55572 240.2
[M+K]+ 595.48506 247.4
[M+H-H2O]+ 539.51916 249.0
[M+HCOO]- 601.52010 249.9
[M+CH3COO]- 615.53575 260.5
[M+Na-2H]- 577.49657 250.5
[M]+ 556.52135 271.6
[M]- 556.52245 271.6
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.