CID 135739860

Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis[4-(1,1-dimethylethyl)phenyl]-2,5-dihydro-

Structural Information

Molecular Formula
C26H28N2O2
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=C3C(=C(N2)O)C(=NC3=O)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C26H28N2O2/c1-25(2,3)17-11-7-15(8-12-17)21-19-20(24(30)27-21)22(28-23(19)29)16-9-13-18(14-10-16)26(4,5)6/h7-14,27,30H,1-6H3
InChIKey
LUWZMQBKBJUDAU-UHFFFAOYSA-N
Compound name
1,4-bis(4-tert-butylphenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

310
Patents

400.2151 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.222376 203.3
[M+Na]+ 423.204318 212.2
[M-H]- 399.207824 210.6
[M+NH4]+ 418.248923 215.7
[M+K]+ 439.178258 205.3
[M+H-H2O]+ 383.212360 196.1
[M+HCOO]- 445.213301 217.8
[M+CH3COO]- 459.228951 221.7
[M+Na-2H]- 421.189766 201.9
[M]+ 400.21455142 205.1
[M]- 400.21564858 205.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe