PubChemLite - Chembl4525763 (C29H26ClFN4O5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	597.13692	237.1
[M+Na]+	619.11886	244.9
[M-H]-	595.12236	247.1
[M+NH4]+	614.16346	238.4
[M+K]+	635.09280	238.6
[M+H-H2O]+	579.12690	225.8
[M+HCOO]-	641.12784	245.9
[M+CH3COO]-	655.14349	243.2
[M+Na-2H]-	617.10431	239.1
[M]+	596.12909	246.0
[M]-	596.13019	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.13692

237.1

[M+Na]+

619.11886

244.9

[M-H]-

595.12236

247.1

[M+NH4]+

614.16346

238.4

[M+K]+

635.09280

238.6

[M+H-H2O]+

579.12690

225.8

[M+HCOO]-

641.12784

245.9

[M+CH3COO]-

655.14349

243.2

[M+Na-2H]-

617.10431

239.1

[M]+

596.12909

246.0

[M]-

596.13019

246.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl4525763

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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