CID 369475

Nsc641245

Structural Information

Molecular Formula
C30H17ClN2O7
SMILES
C1=CC=C2C(=C1)C=C(C(=O)C2=O)NC3=CC=CC=C3C(=O)CC(=O)C(=O)NC4=C(C(=O)C5=CC=CC=C5C4=O)Cl
InChI
InChI=1S/C30H17ClN2O7/c31-24-25(27(37)18-10-4-3-9-17(18)26(24)36)33-30(40)23(35)14-22(34)19-11-5-6-12-20(19)32-21-13-15-7-1-2-8-16(15)28(38)29(21)39/h1-13,32H,14H2,(H,33,40)
InChIKey
DVWNWQNIVXGREC-UHFFFAOYSA-N
Compound name
N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-[2-[(3,4-dioxonaphthalen-2-yl)amino]phenyl]-2,4-dioxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.07245 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.07973 224.3
[M+Na]+ 575.06167 230.5
[M-H]- 551.06517 235.1
[M+NH4]+ 570.10627 229.7
[M+K]+ 591.03561 225.8
[M+H-H2O]+ 535.06971 213.6
[M+HCOO]- 597.07065 237.2
[M+CH3COO]- 611.08630 258.5
[M+Na-2H]- 573.04712 223.7
[M]+ 552.07190 228.3
[M]- 552.07300 228.3
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.