CID 15558302

Acoric acid

Structural Information

Molecular Formula
C15H24O4
SMILES
C[C@@H]1CC[C@](CC1=O)([C@H](C)CC(=O)O)C(=O)C(C)C
InChI
InChI=1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11-,15+/m1/s1
InChIKey
ZIOCYJNRYIRTQD-HFAKWTLXSA-N
Compound name
(3R)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

268.16745 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.17473 161.4
[M+Na]+ 291.15667 165.4
[M-H]- 267.16017 162.7
[M+NH4]+ 286.20127 179.0
[M+K]+ 307.13061 164.6
[M+H-H2O]+ 251.16471 157.2
[M+HCOO]- 313.16565 175.6
[M+CH3COO]- 327.18130 199.1
[M+Na-2H]- 289.14212 158.6
[M]+ 268.16690 159.8
[M]- 268.16800 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

No patent data available for this compound.