CID 374443

Nsc652154

Structural Information

Molecular Formula
C24H22N4O5
SMILES
COC1=CC=C(C=C1)N2C(=O)C3CC(C=CC3C2=O)N4C(=O)N(C(=O)N4)CC5=CC=CC=C5
InChI
InChI=1S/C24H22N4O5/c1-33-18-10-7-16(8-11-18)27-21(29)19-12-9-17(13-20(19)22(27)30)28-24(32)26(23(31)25-28)14-15-5-3-2-4-6-15/h2-12,17,19-20H,13-14H2,1H3,(H,25,31)
InChIKey
UUVVWBZBKOWYBO-UHFFFAOYSA-N
Compound name
5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.15903 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.16631 206.3
[M+Na]+ 469.14825 215.2
[M-H]- 445.15175 215.0
[M+NH4]+ 464.19285 213.2
[M+K]+ 485.12219 208.2
[M+H-H2O]+ 429.15629 195.1
[M+HCOO]- 491.15723 221.0
[M+CH3COO]- 505.17288 214.4
[M+Na-2H]- 467.13370 201.4
[M]+ 446.15848 207.1
[M]- 446.15958 207.1
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.