PubChemLite - (2r)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol (C22H23F4N5O2)

Structural Information

Molecular Formula

SMILES

CN(C)C[C@H](COC1=CC=C(C=C1)NC2=CC(=NC=N2)NC3=C(C=CC(=C3)C(F)(F)F)F)O

InChI

InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1

InChIKey

OSCWQKTUILTARV-MRXNPFEDSA-N

Compound name

(2R)-1-(dimethylamino)-3-[4-[[6-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenoxy]propan-2-ol

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]+	466.18608	208.0
[M+Na]+	488.16802	213.1
[M-H]-	464.17152	209.8
[M+NH4]+	483.21262	212.1
[M+K]+	504.14196	207.4
[M+H-H2O]+	448.17606	192.7
[M+HCOO]-	510.17700	223.6
[M+CH3COO]-	524.19265	243.1
[M+Na-2H]-	486.15347	209.7
[M]+	465.17825	204.4
[M]-	465.17935	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.18608

208.0

[M+Na]+

488.16802

213.1

[M-H]-

464.17152

209.8

[M+NH4]+

483.21262

212.1

[M+K]+

504.14196

207.4

[M+H-H2O]+

448.17606

192.7

[M+HCOO]-

510.17700

223.6

[M+CH3COO]-

524.19265

243.1

[M+Na-2H]-

486.15347

209.7

[M]+

465.17825

204.4

[M]-

465.17935

204.4

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

(2r)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe