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

9
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

patents stripe