CID 3044457

57272-28-3

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]+ 257.211136 163.7
[M+Na]+ 279.193078 168.7
[M-H]- 255.196584 163.9
[M+NH4]+ 274.237683 183.5
[M+K]+ 295.167018 166.2
[M+H-H2O]+ 239.201120 160.3
[M+HCOO]- 301.202061 179.3
[M+CH3COO]- 315.217711 193.3
[M+Na-2H]- 277.178526 163.7
[M]+ 256.20331142 163.5
[M]- 256.20440858 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.