CID 171118612

Benzyl 28-methylnonacosanoate

Structural Information

Molecular Formula
C37H66O2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C37H66O2/c1-35(2)30-26-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-29-33-37(38)39-34-36-31-27-25-28-32-36/h25,27-28,31-32,35H,3-24,26,29-30,33-34H2,1-2H3
InChIKey
HBOJNSSWLARNIR-UHFFFAOYSA-N
Compound name
benzyl 28-methylnonacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.5063 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.51358 256.4
[M+Na]+ 565.49552 251.4
[M-H]- 541.49902 254.2
[M+NH4]+ 560.54012 236.8
[M+K]+ 581.46946 243.9
[M+H-H2O]+ 525.50356 245.0
[M+HCOO]- 587.50450 269.8
[M+CH3COO]- 601.52015 257.7
[M+Na-2H]- 563.48097 246.8
[M]+ 542.50575 267.0
[M]- 542.50685 267.0
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.