CID 69477

Phenyl stearate

Structural Information

Molecular Formula
C24H40O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=CC=C1
InChI
InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3
InChIKey
NUMNZKICGJJSHN-UHFFFAOYSA-N
Compound name
phenyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1223
Patents

360.30283 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.310106 198.9
[M+Na]+ 383.292048 199.8
[M-H]- 359.295554 199.5
[M+NH4]+ 378.336653 211.3
[M+K]+ 399.265988 195.0
[M+H-H2O]+ 343.300090 190.0
[M+HCOO]- 405.301031 217.9
[M+CH3COO]- 419.316681 219.5
[M+Na-2H]- 381.277496 197.5
[M]+ 360.30228142 205.6
[M]- 360.30337858 205.6
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