CID 6434549

5-hexenoic acid, 3-hydroxy-3-methyl-6-(2,2,3-trimethyl-3-cyclopenten-1-yl)-, sodium salt

Structural Information

Molecular Formula
C15H24O3
SMILES
CC1=CCC(C1(C)C)/C=C/CC(C)(CC(=O)O)O
InChI
InChI=1S/C15H24O3/c1-11-7-8-12(14(11,2)3)6-5-9-15(4,18)10-13(16)17/h5-7,12,18H,8-10H2,1-4H3,(H,16,17)/b6-5+
InChIKey
AYDHQKBQCJIHDT-AATRIKPKSA-N
Compound name
(E)-3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.17255 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 160.9
[M+Na]+ 275.16177 167.2
[M-H]- 251.16527 161.6
[M+NH4]+ 270.20637 180.9
[M+K]+ 291.13571 163.9
[M+H-H2O]+ 235.16981 157.5
[M+HCOO]- 297.17075 178.1
[M+CH3COO]- 311.18640 191.4
[M+Na-2H]- 273.14722 161.7
[M]+ 252.17200 161.3
[M]- 252.17310 161.3
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.