CID 6475859

4-adamantan-2-yl-2-hydroxy-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C14H18O4
SMILES
C1C2CC3CC1CC(C2)C3C(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C14H18O4/c15-11(6-12(16)14(17)18)13-9-2-7-1-8(4-9)5-10(13)3-7/h6-10,13,16H,1-5H2,(H,17,18)/b12-6-
InChIKey
UZYUCWNBAGGNEA-SDQBBNPISA-N
Compound name
(Z)-4-(2-adamantyl)-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 157.3
[M+Na]+ 273.109728 157.2
[M-H]- 249.113234 149.4
[M+NH4]+ 268.154333 177.7
[M+K]+ 289.083668 154.6
[M+H-H2O]+ 233.117770 153.1
[M+HCOO]- 295.118711 159.1
[M+CH3COO]- 309.134361 198.7
[M+Na-2H]- 271.095176 162.8
[M]+ 250.11996142 155.8
[M]- 250.12105858 155.8
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.