CID 496663

Nsc697126

Structural Information

Molecular Formula
C21H24INO3
SMILES
CC1=C(C(=C(C(=O)C1=O)C(C)CCC=C(C)C)O)NC2=CC=CC=C2I
InChI
InChI=1S/C21H24INO3/c1-12(2)8-7-9-13(3)17-20(25)18(14(4)19(24)21(17)26)23-16-11-6-5-10-15(16)22/h5-6,8,10-11,13,23,25H,7,9H2,1-4H3
InChIKey
NAKPWZZJTWINPK-UHFFFAOYSA-N
Compound name
5-hydroxy-4-(2-iodoanilino)-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

465.08008 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.08736 198.4
[M+Na]+ 488.06930 197.6
[M-H]- 464.07280 196.5
[M+NH4]+ 483.11390 206.0
[M+K]+ 504.04324 198.7
[M+H-H2O]+ 448.07734 186.9
[M+HCOO]- 510.07828 212.0
[M+CH3COO]- 524.09393 227.2
[M+Na-2H]- 486.05475 182.8
[M]+ 465.07953 196.3
[M]- 465.08063 196.3
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

No patent data available for this compound.