CID 54692865

Nsc649567

Structural Information

Molecular Formula
C31H21ClN2O8
SMILES
C1=CC=C(C=C1)C(CC(=O)C/C(=N/O)/C(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C31H21ClN2O8/c32-25-26(29(38)19-11-5-4-10-18(19)28(25)37)33-30(39)22(34-41)15-17(35)14-21(16-8-2-1-3-9-16)24-27(36)20-12-6-7-13-23(20)42-31(24)40/h1-13,21,36,41H,14-15H2,(H,33,39)/b34-22-
InChIKey
OFWDBPLRILYIJW-VQNDASPWSA-N
Compound name
(2Z)-N-(3-chloro-1,4-dioxonaphthalen-2-yl)-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

584.09863 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.10591 232.7
[M+Na]+ 607.08785 237.5
[M-H]- 583.09135 242.9
[M+NH4]+ 602.13245 234.7
[M+K]+ 623.06179 235.1
[M+H-H2O]+ 567.09589 221.9
[M+HCOO]- 629.09683 243.3
[M+CH3COO]- 643.11248 261.6
[M+Na-2H]- 605.07330 232.4
[M]+ 584.09808 238.5
[M]- 584.09918 238.5
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.