CID 6375639

Nsc663246

Structural Information

Molecular Formula
C51H36N2O5S
SMILES
C1CN(C2=C(C(=C(N21)C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5)/C(=C/S/C(=C\C(=O)C6=CC=CC=C6)/C(=O)C7=CC=CC=C7)/C8=CC=CC=C8
InChI
InChI=1S/C51H36N2O5S/c54-42(36-21-9-2-10-22-36)33-43(47(55)37-23-11-3-12-24-37)59-34-41(35-19-7-1-8-20-35)52-31-32-53-46(50(58)40-29-17-6-18-30-40)44(48(56)38-25-13-4-14-26-38)45(51(52)53)49(57)39-27-15-5-16-28-39/h1-30,33-34H,31-32H2/b41-34+,43-33-
InChIKey
QMKVBAZPHZSXQV-RCHKECARSA-N
Compound name
(Z)-1,4-diphenyl-2-[(E)-2-phenyl-2-(5,6,7-tribenzoyl-2,3-dihydropyrrolo[1,2-a]imidazol-1-yl)ethenyl]sulfanylbut-2-ene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.2345 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.24178 278.2
[M+Na]+ 811.22372 274.7
[M-H]- 787.22722 294.4
[M+NH4]+ 806.26832 270.9
[M+K]+ 827.19766 268.9
[M+H-H2O]+ 771.23176 265.4
[M+HCOO]- 833.23270 282.7
[M+CH3COO]- 847.24835 277.7
[M+Na-2H]- 809.20917 266.4
[M]+ 788.23395 276.6
[M]- 788.23505 276.6
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.