CID 496669

Nsc697133

Structural Information

Molecular Formula
C21H25NO3
SMILES
CC1=C(C(=C(C(=O)C1=O)C(C)CCC=C(C)C)NC2=CC=CC=C2)O
InChI
InChI=1S/C21H25NO3/c1-13(2)9-8-10-14(3)17-18(22-16-11-6-5-7-12-16)19(23)15(4)20(24)21(17)25/h5-7,9,11-12,14,22-23H,8,10H2,1-4H3
InChIKey
UKXWQTLURAIENC-UHFFFAOYSA-N
Compound name
5-anilino-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 182.3
[M+Na]+ 362.17266 188.2
[M-H]- 338.17616 187.6
[M+NH4]+ 357.21726 195.2
[M+K]+ 378.14660 183.4
[M+H-H2O]+ 322.18070 174.5
[M+HCOO]- 384.18164 201.5
[M+CH3COO]- 398.19729 216.9
[M+Na-2H]- 360.15811 179.7
[M]+ 339.18289 182.7
[M]- 339.18399 182.7
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.