CID 216211

Fenaftic acid

Structural Information

Molecular Formula
C24H31NO4
SMILES
CCN(CC)C(=O)C1C(C(CC2=C1C(=O)CC(C2)(C)C)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C24H31NO4/c1-5-25(6-2)22(27)21-19-16(13-24(3,4)14-18(19)26)12-17(20(21)23(28)29)15-10-8-7-9-11-15/h7-11,17,20-21H,5-6,12-14H2,1-4H3,(H,28,29)
InChIKey
FUXLDXFRSJXUQG-UHFFFAOYSA-N
Compound name
1-(diethylcarbamoyl)-6,6-dimethyl-8-oxo-3-phenyl-1,2,3,4,5,7-hexahydronaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

397.2253 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.232576 195.4
[M+Na]+ 420.214518 199.2
[M-H]- 396.218024 201.6
[M+NH4]+ 415.259123 209.0
[M+K]+ 436.188458 196.3
[M+H-H2O]+ 380.222560 187.7
[M+HCOO]- 442.223501 209.5
[M+CH3COO]- 456.239151 229.7
[M+Na-2H]- 418.199966 192.6
[M]+ 397.22475142 194.3
[M]- 397.22584858 194.3
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

patents stripe