CID 155543696

Chembl4525763

Structural Information

Molecular Formula
C29H26ClFN4O5S
SMILES
CS(=O)(=O)CC(NCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl)O
InChI
InChI=1S/C29H26ClFN4O5S/c1-41(37,38)16-28(36)32-14-22-7-10-26(40-22)19-5-8-25-23(12-19)29(34-17-33-25)35-21-6-9-27(24(30)13-21)39-15-18-3-2-4-20(31)11-18/h2-13,17,28,32,36H,14-16H2,1H3,(H,33,34,35)
InChIKey
MYBMZHZNZQWIJY-UHFFFAOYSA-N
Compound name
1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.12964 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.13692 239.8
[M+Na]+ 619.11886 253.9
[M+NH4]+ 614.16346 243.8
[M+K]+ 635.09280 246.3
[M-H]- 595.12236 246.4
[M+Na-2H]- 617.10431 247.9
[M]+ 596.12909 244.4
[M]- 596.13019 244.4
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

No patent data available for this compound.