CID 374445

Nsc652156

Structural Information

Molecular Formula
C24H22N4O4
SMILES
CC1=CC2C(CC1N3C(=O)N(C(=O)N3)CC4=CC=CC=C4)C(=O)N(C2=O)C5=CC=CC=C5
InChI
InChI=1S/C24H22N4O4/c1-15-12-18-19(22(30)27(21(18)29)17-10-6-3-7-11-17)13-20(15)28-24(32)26(23(31)25-28)14-16-8-4-2-5-9-16/h2-12,18-20H,13-14H2,1H3,(H,25,31)
InChIKey
XYTLCKXGZKYPTP-UHFFFAOYSA-N
Compound name
5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-6-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.1641 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.17138 204.4
[M+Na]+ 453.15332 213.8
[M-H]- 429.15682 213.1
[M+NH4]+ 448.19792 212.1
[M+K]+ 469.12726 205.8
[M+H-H2O]+ 413.16136 193.3
[M+HCOO]- 475.16230 219.0
[M+CH3COO]- 489.17795 212.7
[M+Na-2H]- 451.13877 199.2
[M]+ 430.16355 203.9
[M]- 430.16465 203.9
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.