CID 494990

Nsc640246

Structural Information

Molecular Formula
C35H20Cl4N4O6
SMILES
C1=CC(=C(C(=C1)Cl)C2=NOC3C2C(=O)N(C3=O)C4=CC=C(C=C4)CC5=CC=C(C=C5)N6C(=O)C7C(C6=O)ON=C7C8=C(C=CC=C8Cl)Cl)Cl
InChI
InChI=1S/C35H20Cl4N4O6/c36-20-3-1-4-21(37)24(20)28-26-30(48-40-28)34(46)42(32(26)44)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)43-33(45)27-29(41-49-31(27)35(43)47)25-22(38)5-2-6-23(25)39/h1-14,26-27,30-31H,15H2
InChIKey
HSJGKVYGNWOUBK-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)-5-[4-[[4-[3-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]methyl]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.0137 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.02098 266.1
[M+Na]+ 755.00292 276.1
[M-H]- 731.00642 280.7
[M+NH4]+ 750.04752 266.1
[M+K]+ 770.97686 272.9
[M+H-H2O]+ 715.01096 255.8
[M+HCOO]- 777.01190 258.7
[M+CH3COO]- 791.02755 269.8
[M+Na-2H]- 752.98837 248.0
[M]+ 732.01315 274.7
[M]- 732.01425 274.7
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.