CID 494981

Nsc640237

Structural Information

Molecular Formula
C35H22N6O10
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])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)[N+](=O)[O-]
InChI
InChI=1S/C35H22N6O10/c42-32-26-28(20-3-1-5-24(16-20)40(46)47)36-50-30(26)34(44)38(32)22-11-7-18(8-12-22)15-19-9-13-23(14-10-19)39-33(43)27-29(37-51-31(27)35(39)45)21-4-2-6-25(17-21)41(48)49/h1-14,16-17,26-27,30-31H,15H2
InChIKey
YTZJGIKAFJBQHL-UHFFFAOYSA-N
Compound name
3-(3-nitrophenyl)-5-[4-[[4-[3-(3-nitrophenyl)-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

686.1398 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.14708 218.8
[M+Na]+ 709.12902 227.8
[M-H]- 685.13252 222.4
[M+NH4]+ 704.17362 225.8
[M+K]+ 725.10296 230.1
[M+H-H2O]+ 669.13706 208.7
[M+HCOO]- 731.13800 227.5
[M+CH3COO]- 745.15365 262.4
[M+Na-2H]- 707.11447 238.1
[M]+ 686.13925 264.8
[M]- 686.14035 264.8
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.