CID 343319

Nsc382733

Structural Information

Molecular Formula
C27H21N3O3
SMILES
C1=CC=C(C=C1)C(=O)CC2=C3C(NN(C3=O)C4=CC=CC=C4)N=C2CC(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H21N3O3/c31-23(18-10-4-1-5-11-18)16-21-22(17-24(32)19-12-6-2-7-13-19)28-26-25(21)27(33)30(29-26)20-14-8-3-9-15-20/h1-15,26,29H,16-17H2
InChIKey
QPPGTWVGCUMGHE-UHFFFAOYSA-N
Compound name
4,5-diphenacyl-2-phenyl-1,6a-dihydropyrrolo[2,3-c]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.1583 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.16558 204.8
[M+Na]+ 458.14752 210.6
[M-H]- 434.15102 213.7
[M+NH4]+ 453.19212 212.6
[M+K]+ 474.12146 203.0
[M+H-H2O]+ 418.15556 193.5
[M+HCOO]- 480.15650 220.5
[M+CH3COO]- 494.17215 212.4
[M+Na-2H]- 456.13297 201.1
[M]+ 435.15775 204.0
[M]- 435.15885 204.0
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.