CID 494979

Nsc640235

Structural Information

Molecular Formula
C35H22Br2N4O6
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)N3C(=O)C4C(C3=O)ON=C4C5=CC=C(C=C5)Br)N6C(=O)C7C(C6=O)ON=C7C8=CC=C(C=C8)Br
InChI
InChI=1S/C35H22Br2N4O6/c36-22-9-5-20(6-10-22)28-26-30(46-38-28)34(44)40(32(26)42)24-13-1-18(2-14-24)17-19-3-15-25(16-4-19)41-33(43)27-29(39-47-31(27)35(41)45)21-7-11-23(37)12-8-21/h1-16,26-27,30-31H,17H2
InChIKey
BAJUXBFQHZDYEQ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-5-[4-[[4-[3-(4-bromophenyl)-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

751.9906 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.99788 239.2
[M+Na]+ 774.97982 246.7
[M-H]- 750.98332 257.4
[M+NH4]+ 770.02442 243.6
[M+K]+ 790.95376 239.3
[M+H-H2O]+ 734.98786 248.1
[M+HCOO]- 796.98880 247.0
[M+CH3COO]- 811.00445 246.8
[M+Na-2H]- 772.96527 229.1
[M]+ 751.99005 273.6
[M]- 751.99115 273.6
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.