CID 3044457

Beta-hydroxy-beta,2,2,3-tetramethylcyclopentanehexanoic acid sodium salt

Structural Information

Molecular Formula
C15H28O3
SMILES
CC1CCC(C1(C)C)CCCC(C)(CC(=O)O)O
InChI
InChI=1S/C15H28O3/c1-11-7-8-12(14(11,2)3)6-5-9-15(4,18)10-13(16)17/h11-12,18H,5-10H2,1-4H3,(H,16,17)
InChIKey
LAFKWIUKUXLYMY-UHFFFAOYSA-N
Compound name
3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.20386 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.21114 163.7
[M+Na]+ 279.19308 168.7
[M-H]- 255.19658 163.9
[M+NH4]+ 274.23768 183.5
[M+K]+ 295.16702 166.2
[M+H-H2O]+ 239.20112 160.3
[M+HCOO]- 301.20206 179.3
[M+CH3COO]- 315.21771 193.3
[M+Na-2H]- 277.17853 163.7
[M]+ 256.20331 163.5
[M]- 256.20441 163.5
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.