CID 336482

Nsc351105

Structural Information

Molecular Formula
C22H18N2O3
SMILES
C1=CC=C(C=C1)CN2C3C=CC(=O)C2C4C3C(=O)N(C4=O)C5=CC=CC=C5
InChI
InChI=1S/C22H18N2O3/c25-17-12-11-16-18-19(20(17)23(16)13-14-7-3-1-4-8-14)22(27)24(21(18)26)15-9-5-2-6-10-15/h1-12,16,18-20H,13H2
InChIKey
WKEXHQLBCFZJRL-UHFFFAOYSA-N
Compound name
11-benzyl-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

358.13174 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13902 185.2
[M+Na]+ 381.12096 193.8
[M-H]- 357.12446 193.2
[M+NH4]+ 376.16556 201.0
[M+K]+ 397.09490 187.1
[M+H-H2O]+ 341.12900 176.3
[M+HCOO]- 403.12994 201.5
[M+CH3COO]- 417.14559 195.4
[M+Na-2H]- 379.10641 183.6
[M]+ 358.13119 185.1
[M]- 358.13229 185.1
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