CID 494997

Nsc640253

Structural Information

Molecular Formula
C47H32N6O10
SMILES
C1=CC=C(C=C1)[N+]2=C(C3C(O2)C(=O)N(C3=O)C4=CC=C(C=C4)CC5=CC=C(C=C5)N6C(=O)C7C(C6=O)O[N+](=C7C8=CC=CC=C8[N+](=O)[O-])C9=CC=CC=C9)C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C47H32N6O10/c54-44-38-40(34-15-7-9-17-36(34)52(58)59)50(32-11-3-1-4-12-32)62-42(38)46(56)48(44)30-23-19-28(20-24-30)27-29-21-25-31(26-22-29)49-45(55)39-41(35-16-8-10-18-37(35)53(60)61)51(63-43(39)47(49)57)33-13-5-2-6-14-33/h1-26,38-39,42-43H,27H2/q+2
InChIKey
NMWVJDTUFGFLLU-UHFFFAOYSA-N
Compound name
3-(2-nitrophenyl)-5-[4-[[4-[3-(2-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-2-ium-5-yl]phenyl]methyl]phenyl]-2-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-2-ium-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.218 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.22528 223.3
[M+Na]+ 863.20722 238.1
[M-H]- 839.21072 228.7
[M+NH4]+ 858.25182 233.9
[M+K]+ 879.18116 236.7
[M+H-H2O]+ 823.21526 216.0
[M+HCOO]- 885.21620 235.4
[M+CH3COO]- 899.23185 271.4
[M+Na-2H]- 861.19267 249.0
[M]+ 840.21745 294.6
[M]- 840.21855 294.6
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.