CID 5465662

126681-79-6

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
2
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]+ 340.190716 179.7
[M+Na]+ 362.172658 178.5
[M-H]- 338.176164 175.4
[M+NH4]+ 357.217263 198.2
[M+K]+ 378.146598 174.4
[M+H-H2O]+ 322.180700 172.1
[M+HCOO]- 384.181641 182.6
[M+CH3COO]- 398.197291 184.8
[M+Na-2H]- 360.158106 185.6
[M]+ 339.18289142 177.6
[M]- 339.18398858 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.