CID 51038316

Tarloxotinib

Structural Information

Molecular Formula
C24H24BrClN9O3
SMILES
CN1C=NC(=C1C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Br)[N+](=O)[O-]
InChI
InChI=1S/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/b5-4+
InChIKey
MUJMYVFVAWFUJL-SNAWJCMRSA-O
Compound name
[(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

712
Patents

600.0874 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.09468 234.1
[M+Na]+ 623.07662 239.6
[M+NH4]+ 618.12122 235.0
[M+K]+ 639.05056 242.4
[M-H]- 599.08012 238.7
[M+Na-2H]- 621.06207 237.5
[M]+ 600.08685 235.4
[M]- 600.08795 235.4
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