PubChemLite - 1-(4-(4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea (C27H19F4N5O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=C(C3=C(N=CN=C3O2)N)C4=CC=C(C=C4)NC(=O)NC5=C(C=CC(=C5)C(F)(F)F)F

InChI

InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)

InChIKey

FGZIONRFHVNRJB-UHFFFAOYSA-N

Compound name

1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

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]+	538.14968	227.7
[M+Na]+	560.13162	237.0
[M-H]-	536.13512	235.7
[M+NH4]+	555.17622	230.4
[M+K]+	576.10556	230.3
[M+H-H2O]+	520.13966	212.4
[M+HCOO]-	582.14060	244.1
[M+CH3COO]-	596.15625	234.3
[M+Na-2H]-	558.11707	228.9
[M]+	537.14185	226.8
[M]-	537.14295	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.14968

227.7

[M+Na]+

560.13162

237.0

[M-H]-

536.13512

235.7

[M+NH4]+

555.17622

230.4

[M+K]+

576.10556

230.3

[M+H-H2O]+

520.13966

212.4

[M+HCOO]-

582.14060

244.1

[M+CH3COO]-

596.15625

234.3

[M+Na-2H]-

558.11707

228.9

[M]+

537.14185

226.8

[M]-

537.14295

226.8

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

1-(4-(4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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