CID 457841

Nsc626093

Structural Information

Molecular Formula
C24H17N3O3
SMILES
C1=CC=C(C=C1)C2=NN([C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C24H17N3O3/c28-22(17-12-6-2-7-13-17)27-21-19(20(25-27)16-10-4-1-5-11-16)23(29)26(24(21)30)18-14-8-3-9-15-18/h1-15,19,21H/t19-,21+/m1/s1
InChIKey
SQGCRBFITJUIPX-CTNGQTDRSA-N
Compound name
(3aS,6aS)-1-benzoyl-3,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.12698 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13426 194.5
[M+Na]+ 418.11620 202.6
[M-H]- 394.11970 205.2
[M+NH4]+ 413.16080 205.1
[M+K]+ 434.09014 195.9
[M+H-H2O]+ 378.12424 183.4
[M+HCOO]- 440.12518 212.3
[M+CH3COO]- 454.14083 204.0
[M+Na-2H]- 416.10165 191.8
[M]+ 395.12643 194.0
[M]- 395.12753 194.0
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.