CID 454645

Schembl8807631

Structural Information

Molecular Formula
C27H22N2O
SMILES
C1=CC=C(C=C1)CC2(C3=CC=CC=C3N(C2=O)C4=CC=CC=C4)CC5=CC=NC=C5
InChI
InChI=1S/C27H22N2O/c30-26-27(19-21-9-3-1-4-10-21,20-22-15-17-28-18-16-22)24-13-7-8-14-25(24)29(26)23-11-5-2-6-12-23/h1-18H,19-20H2
InChIKey
AJCOCXNWKTZWCL-UHFFFAOYSA-N
Compound name
3-benzyl-1-phenyl-3-(pyridin-4-ylmethyl)indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

390.17322 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.18050 198.6
[M+Na]+ 413.16244 206.2
[M-H]- 389.16594 209.1
[M+NH4]+ 408.20704 210.6
[M+K]+ 429.13638 197.5
[M+H-H2O]+ 373.17048 185.5
[M+HCOO]- 435.17142 217.5
[M+CH3COO]- 449.18707 207.7
[M+Na-2H]- 411.14789 201.3
[M]+ 390.17267 197.3
[M]- 390.17377 197.3
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

patents stripe