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

85
Patents

404.29266 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.29994 208.3
[M+Na]+ 427.28188 208.1
[M-H]- 403.28538 207.3
[M+NH4]+ 422.32648 217.8
[M+K]+ 443.25582 203.4
[M+H-H2O]+ 387.28992 199.2
[M+HCOO]- 449.29086 225.1
[M+CH3COO]- 463.30651 223.7
[M+Na-2H]- 425.26733 204.9
[M]+ 404.29211 215.0
[M]- 404.29321 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