CID 11219061

77341-67-4

Structural Information

Molecular Formula
C14H24O4
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCC(=O)O)C(C)C
InChI
InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/t10-,11+,12-/m1/s1
InChIKey
BLILOGGUTRWFNI-GRYCIOLGSA-N
Compound name
4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

5709
Patents

256.16745 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.17473 161.0
[M+Na]+ 279.15667 164.4
[M-H]- 255.16017 162.1
[M+NH4]+ 274.20127 177.2
[M+K]+ 295.13061 163.6
[M+H-H2O]+ 239.16471 155.3
[M+HCOO]- 301.16565 176.3
[M+CH3COO]- 315.18130 195.7
[M+Na-2H]- 277.14212 158.3
[M]+ 256.16690 159.8
[M]- 256.16800 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe