CID 65927

Tulopafant

Structural Information

Molecular Formula
C25H19N3O2S
SMILES
C1C2=C(C=CN2C(S1)C3=CN=CC=C3)C(=O)NC4=CC=CC(=C4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H19N3O2S/c29-23(17-6-2-1-3-7-17)18-8-4-10-20(14-18)27-24(30)21-11-13-28-22(21)16-31-25(28)19-9-5-12-26-15-19/h1-15,25H,16H2,(H,27,30)
InChIKey
PQQFNXGONTVQLM-UHFFFAOYSA-N
Compound name
N-(3-benzoylphenyl)-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

15
Patents

425.1198 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.12708 200.4
[M+Na]+ 448.10902 207.2
[M-H]- 424.11252 212.2
[M+NH4]+ 443.15362 211.7
[M+K]+ 464.08296 200.7
[M+H-H2O]+ 408.11706 191.3
[M+HCOO]- 470.11800 216.3
[M+CH3COO]- 484.13365 209.5
[M+Na-2H]- 446.09447 198.2
[M]+ 425.11925 201.7
[M]- 425.12035 201.7
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