CID 72457

Topsentin

Structural Information

Molecular Formula
C20H14N4O2
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=CN=C(N3)C(=O)C4=CNC5=C4C=CC(=C5)O
InChI
InChI=1S/C20H14N4O2/c25-11-5-6-13-15(9-22-17(13)7-11)19(26)20-23-10-18(24-20)14-8-21-16-4-2-1-3-12(14)16/h1-10,21-22,25H,(H,23,24)
InChIKey
TVPNFKRGOFJQOO-UHFFFAOYSA-N
Compound name
(6-hydroxy-1H-indol-3-yl)-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

7463
Patents

342.11166 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.11894 175.8
[M+Na]+ 365.10088 186.5
[M-H]- 341.10438 180.6
[M+NH4]+ 360.14548 188.5
[M+K]+ 381.07482 178.2
[M+H-H2O]+ 325.10892 168.1
[M+HCOO]- 387.10986 192.7
[M+CH3COO]- 401.12551 185.9
[M+Na-2H]- 363.08633 176.2
[M]+ 342.11111 176.0
[M]- 342.11221 176.0
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