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]+ 251.12779 157.3
[M+Na]+ 273.10973 157.2
[M-H]- 249.11323 149.4
[M+NH4]+ 268.15433 177.7
[M+K]+ 289.08367 154.6
[M+H-H2O]+ 233.11777 153.1
[M+HCOO]- 295.11871 159.1
[M+CH3COO]- 309.13436 198.7
[M+Na-2H]- 271.09518 162.8
[M]+ 250.11996 155.8
[M]- 250.12106 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.