CID 129776231

Benzyl triacontanoate

Structural Information

Molecular Formula
C37H66O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C37H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-37(38)39-35-36-32-29-28-30-33-36/h28-30,32-33H,2-27,31,34-35H2,1H3
InChIKey
GZQBDBZXUMBNCH-UHFFFAOYSA-N
Compound name
benzyl triacontanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

542.5063 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.51358 255.1
[M+Na]+ 565.49552 250.3
[M-H]- 541.49902 252.8
[M+NH4]+ 560.54012 259.8
[M+K]+ 581.46946 242.3
[M+H-H2O]+ 525.50356 243.6
[M+HCOO]- 587.50450 269.5
[M+CH3COO]- 601.52015 257.0
[M+Na-2H]- 563.48097 246.8
[M]+ 542.50575 266.4
[M]- 542.50685 266.4
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