CID 5465662

Brn 4202465

Structural Information

Molecular Formula
C21H25NO3
SMILES
CC1=CC=C(C=C1)/C(=C/C(=O)C(=O)NC23CC4CC(C2)CC(C4)C3)/O
InChI
InChI=1S/C21H25NO3/c1-13-2-4-17(5-3-13)18(23)9-19(24)20(25)22-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,9,14-16,23H,6-8,10-12H2,1H3,(H,22,25)/b18-9-
InChIKey
RLGOWIDYKKKRCH-NVMNQCDNSA-N
Compound name
(Z)-N-(1-adamantyl)-4-hydroxy-4-(4-methylphenyl)-2-oxobut-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

339.18344 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 179.7
[M+Na]+ 362.17266 178.5
[M-H]- 338.17616 175.4
[M+NH4]+ 357.21726 198.2
[M+K]+ 378.14660 174.4
[M+H-H2O]+ 322.18070 172.1
[M+HCOO]- 384.18164 182.6
[M+CH3COO]- 398.19729 184.8
[M+Na-2H]- 360.15811 185.6
[M]+ 339.18289 177.6
[M]- 339.18399 177.6
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.