CID 77429

Tripyraphene

Structural Information

Molecular Formula
C45H32N6O6
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)C4(C(=O)N(N(C4=O)C5=CC=CC=C5)C6=CC=CC=C6)C7C(=O)N(N(C7=O)C8=CC=CC=C8)C9=CC=CC=C9
InChI
InChI=1S/C45H32N6O6/c52-39-37(40(53)47(32-21-9-2-10-22-32)46(39)31-19-7-1-8-20-31)45(43(56)50(35-27-15-5-16-28-35)51(44(45)57)36-29-17-6-18-30-36)38-41(54)48(33-23-11-3-12-24-33)49(42(38)55)34-25-13-4-14-26-34/h1-30,37-38H
InChIKey
NAMVGYMNDWZPDQ-UHFFFAOYSA-N
Compound name
4,4-bis(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.23834 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.24562 263.6
[M+Na]+ 775.22756 267.0
[M-H]- 751.23106 283.6
[M+NH4]+ 770.27216 255.7
[M+K]+ 791.20150 259.3
[M+H-H2O]+ 735.23560 245.9
[M+HCOO]- 797.23654 271.4
[M+CH3COO]- 811.25219 265.3
[M+Na-2H]- 773.21301 249.1
[M]+ 752.23779 259.3
[M]- 752.23889 259.3
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.