CID 3040528

52417-18-2

Structural Information

Molecular Formula
C16H26O4
SMILES
C1CCCCCC2(CCCCC1)C(CC(=O)O2)C(=O)O
InChI
InChI=1S/C16H26O4/c17-14-12-13(15(18)19)16(20-14)10-8-6-4-2-1-3-5-7-9-11-16/h13H,1-12H2,(H,18,19)
InChIKey
XHYYKLLYQYFFCD-UHFFFAOYSA-N
Compound name
2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.1831 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.190376 166.0
[M+Na]+ 305.172318 167.7
[M-H]- 281.175824 167.3
[M+NH4]+ 300.216923 180.4
[M+K]+ 321.146258 167.5
[M+H-H2O]+ 265.180360 164.0
[M+HCOO]- 327.181301 178.2
[M+CH3COO]- 341.196951 188.2
[M+Na-2H]- 303.157766 164.6
[M]+ 282.18255142 155.1
[M]- 282.18364858 155.1
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

No patent data available for this compound.