CID 10759163

13-(benzyloxy)-13-oxotridecanoic acid

Structural Information

Molecular Formula
C20H30O4
SMILES
C1=CC=C(C=C1)COC(=O)CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C20H30O4/c21-19(22)15-11-6-4-2-1-3-5-7-12-16-20(23)24-17-18-13-9-8-10-14-18/h8-10,13-14H,1-7,11-12,15-17H2,(H,21,22)
InChIKey
KQINCEXNMZLESQ-UHFFFAOYSA-N
Compound name
13-oxo-13-phenylmethoxytridecanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

24030
References

13
Patents

334.21442 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 185.9
[M+Na]+ 357.20364 188.0
[M-H]- 333.20714 186.0
[M+NH4]+ 352.24824 198.4
[M+K]+ 373.17758 184.4
[M+H-H2O]+ 317.21168 177.9
[M+HCOO]- 379.21262 204.5
[M+CH3COO]- 393.22827 209.0
[M+Na-2H]- 355.18909 185.2
[M]+ 334.21387 190.9
[M]- 334.21497 190.9
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