CID 54712268

Nsc649818

Structural Information

Molecular Formula
C28H23ClN2O6
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)/C(=N\O)/CC(=O)CC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C28H23ClN2O6/c1-16-13-18(29)11-12-22(16)30-27(34)23(31-36)15-19(32)14-21(17-7-3-2-4-8-17)25-26(33)20-9-5-6-10-24(20)37-28(25)35/h2-13,21,33,36H,14-15H2,1H3,(H,30,34)/b31-23-
InChIKey
UPXPIERXACQVAL-SXBRIOAWSA-N
Compound name
(2Z)-N-(4-chloro-2-methylphenyl)-2-hydroxyimino-6-(4-hydroxy-2-oxochromen-3-yl)-4-oxo-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.12445 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.13173 222.7
[M+Na]+ 541.11367 227.5
[M-H]- 517.11717 232.3
[M+NH4]+ 536.15827 226.9
[M+K]+ 557.08761 223.9
[M+H-H2O]+ 501.12171 212.5
[M+HCOO]- 563.12265 235.9
[M+CH3COO]- 577.13830 247.9
[M+Na-2H]- 539.09912 222.1
[M]+ 518.12390 227.9
[M]- 518.12500 227.9
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.