PubChemLite - Emilumenib (C27H29F3N6O3S)

Structural Information

Molecular Formula

SMILES

CN([C@H]1C[C@H](C[C@H]1O)NCC2=CC=C(C=C2)C3=NN=C(C(=C3)OC)OC)C4=C5C=C(SC5=NC=N4)CC(F)(F)F

InChI

InChI=1S/C27H29F3N6O3S/c1-36(24-19-10-18(12-27(28,29)30)40-26(19)33-14-32-24)21-8-17(9-22(21)37)31-13-15-4-6-16(7-5-15)20-11-23(38-2)25(39-3)35-34-20/h4-7,10-11,14,17,21-22,31,37H,8-9,12-13H2,1-3H3/t17-,21+,22-/m1/s1

InChIKey

FFHYBSANKGPTCW-VOQZNFBZSA-N

Compound name

(1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-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]+	575.20468	230.5
[M+Na]+	597.18662	238.0
[M-H]-	573.19012	237.0
[M+NH4]+	592.23122	233.8
[M+K]+	613.16056	231.4
[M+H-H2O]+	557.19466	218.0
[M+HCOO]-	619.19560	240.0
[M+CH3COO]-	633.21125	236.2
[M+Na-2H]-	595.17207	227.3
[M]+	574.19685	234.4
[M]-	574.19795	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.20468

230.5

[M+Na]+

597.18662

238.0

[M-H]-

573.19012

237.0

[M+NH4]+

592.23122

233.8

[M+K]+

613.16056

231.4

[M+H-H2O]+

557.19466

218.0

[M+HCOO]-

619.19560

240.0

[M+CH3COO]-

633.21125

236.2

[M+Na-2H]-

595.17207

227.3

[M]+

574.19685

234.4

[M]-

574.19795

234.4

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

Emilumenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe