PubChemLite - Telotristat ethyl (C27H26ClF3N6O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)O[C@H](C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)N

InChI

InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1

InChIKey

MDSQOJYHHZBZKA-GBXCKJPGSA-N

Compound name

ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate

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]+	575.17798	231.9
[M+Na]+	597.15992	238.4
[M-H]-	573.16342	235.9
[M+NH4]+	592.20452	231.4
[M+K]+	613.13386	230.9
[M+H-H2O]+	557.16796	217.0
[M+HCOO]-	619.16890	239.0
[M+CH3COO]-	633.18455	257.1
[M+Na-2H]-	595.14537	227.2
[M]+	574.17015	232.8
[M]-	574.17125	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.17798

231.9

[M+Na]+

597.15992

238.4

[M-H]-

573.16342

235.9

[M+NH4]+

592.20452

231.4

[M+K]+

613.13386

230.9

[M+H-H2O]+

557.16796

217.0

[M+HCOO]-

619.16890

239.0

[M+CH3COO]-

633.18455

257.1

[M+Na-2H]-

595.14537

227.2

[M]+

574.17015

232.8

[M]-

574.17125

232.8

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

Telotristat ethyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe