CID 202646

11-(2-oxocyclopentyl)undecanoic acid

Structural Information

Molecular Formula
C16H28O3
SMILES
C1CC(C(=O)C1)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C16H28O3/c17-15-12-9-11-14(15)10-7-5-3-1-2-4-6-8-13-16(18)19/h14H,1-13H2,(H,18,19)
InChIKey
YKOYAVNSEZZQLZ-UHFFFAOYSA-N
Compound name
11-(2-oxocyclopentyl)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.20386 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.21114 169.9
[M+Na]+ 291.19308 172.8
[M-H]- 267.19658 170.2
[M+NH4]+ 286.23768 187.1
[M+K]+ 307.16702 169.5
[M+H-H2O]+ 251.20112 163.5
[M+HCOO]- 313.20206 188.3
[M+CH3COO]- 327.21771 196.9
[M+Na-2H]- 289.17853 167.7
[M]+ 268.20331 170.8
[M]- 268.20441 170.8
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