PubChemLite - Schembl4891581 (C26H29N5O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C26H29N5O4S/c1-36(32,33)15-10-27-17-22-7-9-25(35-22)19-2-8-24-23(16-19)26(29-18-28-24)30-20-3-5-21(6-4-20)31-11-13-34-14-12-31/h2-9,16,18,27H,10-15,17H2,1H3,(H,28,29,30)

InChIKey

OMPYFKFXRVQFEH-UHFFFAOYSA-N

Compound name

6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine

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]+	508.20131	218.1
[M+Na]+	530.18325	224.0
[M-H]-	506.18675	228.7
[M+NH4]+	525.22785	219.8
[M+K]+	546.15719	219.4
[M+H-H2O]+	490.19129	206.8
[M+HCOO]-	552.19223	229.8
[M+CH3COO]-	566.20788	224.8
[M+Na-2H]-	528.16870	221.7
[M]+	507.19348	221.3
[M]-	507.19458	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.20131

218.1

[M+Na]+

530.18325

224.0

[M-H]-

506.18675

228.7

[M+NH4]+

525.22785

219.8

[M+K]+

546.15719

219.4

[M+H-H2O]+

490.19129

206.8

[M+HCOO]-

552.19223

229.8

[M+CH3COO]-

566.20788

224.8

[M+Na-2H]-

528.16870

221.7

[M]+

507.19348

221.3

[M]-

507.19458

221.3

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

Schembl4891581

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe