CID 27282475

189625-51-2

Structural Information

Molecular Formula
C25H40O4
SMILES
C1=CC=C(C=C1)COC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C25H40O4/c26-24(27)20-16-11-9-7-5-3-1-2-4-6-8-10-12-17-21-25(28)29-22-23-18-14-13-15-19-23/h13-15,18-19H,1-12,16-17,20-22H2,(H,26,27)
InChIKey
XVVPERDGHHTWJI-UHFFFAOYSA-N
Compound name
18-oxo-18-phenylmethoxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

404.29266 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.299936 208.3
[M+Na]+ 427.281878 208.1
[M-H]- 403.285384 207.3
[M+NH4]+ 422.326483 217.8
[M+K]+ 443.255818 203.4
[M+H-H2O]+ 387.289920 199.2
[M+HCOO]- 449.290861 225.1
[M+CH3COO]- 463.306511 223.7
[M+Na-2H]- 425.267326 204.9
[M]+ 404.29211142 215.0
[M]- 404.29320858 215.0
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

patents stripe