CID 54693746

Nsc658410

Structural Information

Molecular Formula
C22H16N2O5
SMILES
CC1=CC=C(C=C1)N2C(=O)C=C(C2=O)C3=C(C(=O)N(C3=O)C4=CC=C(C=C4)C)O
InChI
InChI=1S/C22H16N2O5/c1-12-3-7-14(8-4-12)23-17(25)11-16(20(23)27)18-19(26)22(29)24(21(18)28)15-9-5-13(2)6-10-15/h3-11,26H,1-2H3
InChIKey
VPWKCAQEGZVQHB-UHFFFAOYSA-N
Compound name
3-hydroxy-1-(4-methylphenyl)-4-[1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.10593 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11321 189.0
[M+Na]+ 411.09515 199.9
[M-H]- 387.09865 200.4
[M+NH4]+ 406.13975 200.9
[M+K]+ 427.06909 194.1
[M+H-H2O]+ 371.10319 180.5
[M+HCOO]- 433.10413 209.3
[M+CH3COO]- 447.11978 220.3
[M+Na-2H]- 409.08060 183.6
[M]+ 388.10538 191.5
[M]- 388.10648 191.5
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.