CID 496666

Nsc697129

Structural Information

Molecular Formula
C21H25NO3
SMILES
CC1=C(C(=C(C(=O)C1=O)C(C)CCC=C(C)C)O)NC2=CC=CC=C2
InChI
InChI=1S/C21H25NO3/c1-13(2)9-8-10-14(3)17-20(24)18(15(4)19(23)21(17)25)22-16-11-6-5-7-12-16/h5-7,9,11-12,14,22,24H,8,10H2,1-4H3
InChIKey
OFKGQZQLTIBGNK-UHFFFAOYSA-N
Compound name
4-anilino-5-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]+ 340.190716 182.3
[M+Na]+ 362.172658 188.2
[M-H]- 338.176164 187.6
[M+NH4]+ 357.217263 195.2
[M+K]+ 378.146598 183.4
[M+H-H2O]+ 322.180700 174.5
[M+HCOO]- 384.181641 201.5
[M+CH3COO]- 398.197291 216.9
[M+Na-2H]- 360.158106 179.7
[M]+ 339.18289142 182.7
[M]- 339.18398858 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.