CID 494985

Nsc640241

Structural Information

Molecular Formula
C35H24N4O6
SMILES
C1=CC=C(C=C1)C2=NOC3C2C(=O)N(C3=O)C4=CC=C(C=C4)CC5=CC=C(C=C5)N6C(=O)C7C(C6=O)ON=C7C8=CC=CC=C8
InChI
InChI=1S/C35H24N4O6/c40-32-26-28(22-7-3-1-4-8-22)36-44-30(26)34(42)38(32)24-15-11-20(12-16-24)19-21-13-17-25(18-14-21)39-33(41)27-29(23-9-5-2-6-10-23)37-45-31(27)35(39)43/h1-18,26-27,30-31H,19H2
InChIKey
KFDJOGJECDUKHA-UHFFFAOYSA-N
Compound name
5-[4-[[4-(4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl)phenyl]methyl]phenyl]-3-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

596.16956 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.17684 232.0
[M+Na]+ 619.15878 239.4
[M-H]- 595.16228 251.1
[M+NH4]+ 614.20338 234.4
[M+K]+ 635.13272 235.5
[M+H-H2O]+ 579.16682 223.4
[M+HCOO]- 641.16776 244.7
[M+CH3COO]- 655.18341 239.2
[M+Na-2H]- 617.14423 219.5
[M]+ 596.16901 235.4
[M]- 596.17011 235.4
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.