CID 166625216

Chembl5095492

Structural Information

Molecular Formula
C27H28ClFN6O
SMILES
CC(C)(C#CC1=CC2=C(C(=C1)NC(=O)C=C)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)N4CCN(CC4)C
InChI
InChI=1S/C27H28ClFN6O/c1-5-24(36)33-23-15-18(8-9-27(2,3)35-12-10-34(4)11-13-35)14-22-25(23)26(31-17-30-22)32-19-6-7-21(29)20(28)16-19/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32)
InChIKey
JZDDKMMYGMSSFH-UHFFFAOYSA-N
Compound name
N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-5-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

506.1997 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.20698 226.0
[M+Na]+ 529.18892 233.3
[M-H]- 505.19242 224.7
[M+NH4]+ 524.23352 226.7
[M+K]+ 545.16286 221.5
[M+H-H2O]+ 489.19696 206.3
[M+HCOO]- 551.19790 226.2
[M+CH3COO]- 565.21355 228.0
[M+Na-2H]- 527.17437 223.6
[M]+ 506.19915 217.2
[M]- 506.20025 217.2
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

No patent data available for this compound.